Posted inUncategorized

Dichlorodifluoromethane

July 21, 2017
Common Name

Dichlorodifluoromethane Description

Dichlorodifluoromethane is a direct contact freezing agent for foods. Refrigerant, aerosol propellant Dichlorodifluoromethane (R-12), usually sold under the brand name Freon-12, is a chlorofluorocarbon halomethane (CFC), used as a refrigerant and aerosol spray propellant. Complying with the Montreal Protocol, its manufacture was banned in the United States along with many other countries in 1994 due to concerns about damage to the ozone layer. It is soluble in many organic solvents.Dichlorodifluoromethane belongs to the family of Organochlorides. These are organic compounds containing a chlorine atom. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29570 (Dichlorodifluoromethane)

Synonyms

Value Source Algofrene type 2HMDB Arcton 12HMDB Arcton 6HMDB CCL2f2HMDB CF2CL2HMDB CFC 12HMDB Chlorofluorocarbon 12HMDB Chlorofluoromethane (CCL2f2)HMDB dichloro(difluoro)MethaneHMDB dichlorodifluoro-MethaneHMDB Dichlorodifluoromethane (NF)HMDB DiclorodifluometanoHMDB DifluorodichloromethaneHMDB DwuchlorodwufluorometanHMDB Dymel 12HMDB electro-CF 12HMDB Eskimon 12HMDB Forane 12HMDB Freon 12HMDB Freon F-12HMDB Freon-12HMDB Frigen 12HMDB Fron 12HMDB Genetron 12HMDB Halocarbon 12HMDB HalonHMDB Halon 122HMDB Isceon 122HMDB Isot ron 2HMDB Isotron 12HMDB Isotron 2HMDB Kaiser chemicals 12HMDB Ledon 12HMDB Propellant 12HMDB Propellent 12HMDB R 12 (Refrigerant)HMDB R 12, RefrigerantHMDB R12HMDB Refrigerant 12HMDB Refrigerant R 12HMDB Refrigerant R12HMDB SterethoxHMDB Ucon 12HMDB Ucon 12/halocarbon 12HMDB Freon 12, 18F-labeledMeSH Fluorocarbon-12MeSH Cryosthesia -60CMeSH FC 12MeSH

Chemical Formlia

CCl2F2 Average Molecliar Weight

120.914 Monoisotopic Molecliar Weight

119.934511824 IUPAC Name

dichlorodifluoromethane Traditional Name

dichlorodifluoromethane CAS Registry Number

75-71-8 SMILES

FC(F)(Cl)Cl

InChI Identifier

InChI=1S/CCl2F2/c2-1(3,4)5

InChI Key

PXBRQCKWGAHEHS-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as chlorofluorocarbons. These are alkyhalide compounds that are composed only of chlorine, fluorine, and carbon atoms. Kingdom

Chemical entities Super Class

Organic compounds Class

Organohalogen compounds Sub Class

Alkyl halides Direct Parent

Chlorofluorocarbons Alternative Parents

  • Organofluorides
  • Organochlorides
  • Hydrocarbon derivatives
  • Halomethanes
  • Alkyl fluorides

    • Substituents

  • Chlorofluorocarbon
  • Halomethane
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • Alkyl fluoride
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

  • a halide (CPD-8223 )

    • Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Laboratory Chemical

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point-158 °CNot Available Boiling PointNot AvailableNot Available Water Solubility0.28 mg/mL at 25 °CNot Available LogP2.16Not Available

    Predicted Properties

    Property Value Source Water Solubility6.37 mg/mLALOGPS logP2.06ALOGPS logP2.42ChemAxon logS-1.3ALOGPS Physiological Charge0ChemAxon Hydrogen Acceptor Count0ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area0 Å2ChemAxon Rotatable Bond Count0ChemAxon Refractivity2.3 m3·mol-1ChemAxon Polarizability6.63 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000725 KNApSAcK ID

    Not Available Chemspider ID

    6151 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Dichlorodifluoromethane NuGOwiki Link

    HMDB29570 Metagene Link

    HMDB29570 METLIN ID

    Not Available PubChem Compound

    6391 PDB ID

    Not Available ChEBI ID

    52073

    Product: Methyl linolenate

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Graupner K, Haughey SA, Field TA, Mayhew CA, Hoffmann TH, May O, Fedor J, Allan M, Fabrikant II, Illenberger E, Braun M, Ruf MW, Hotop H: Low-energy electron attachment to the dichlorodifluoromethane (CCl2F2) molecule. J Phys Chem A. 2010 Jan 28;114(3):1474-84. doi: 10.1021/jp9081992. [PubMed:20039623 ]
    2. Schrikker AC, Wesenhagen H, Luijendijk SC: Intrapulmonary gas mixing and dead space in artificially ventilated dogs. Pflugers Arch. 1995 Sep;430(5):862-70. [PubMed:7478944 ]
    3. Rybolt TR, Bivona KT, Thomas HE, ODell CM: Comparison of gas-solid chromatography and MM2 force field molecular binding energies for greenhouse gases on a carbonaceous surface. J Colloid Interface Sci. 2009 Oct 1;338(1):287-92. doi: 10.1016/j.jcis.2009.06.001. Epub 2009 Jun 6. [PubMed:19560156 ]
    4. Tsai TR, Rose RA, Weidmann D, Wysocki G: Atmospheric vertical profiles of O3, N2O, CH4, CCl2F2, and H2O retrieved from external-cavity quantum-cascade laser heterodyne radiometer measurements. Appl Opt. 2012 Dec 20;51(36):8779-92. doi: 10.1364/AO.51.008779. [PubMed:23262617 ]
    5. Schrikker AC, Wesenhagen H, Luijendijk SC: Intrapulmonary gas mixing and pulmonary gas exchange in artificially ventilated dogs. Pflugers Arch. 1993 Oct;425(1-2):16-21. [PubMed:8272372 ]
    6. Gallegos P, Lutz J, Markwiese J, Ryti R, Mirenda R: Wildlife ecological screening levels for inhalation of volatile organic chemicals. Environ Toxicol Chem. 2007 Jun;26(6):1299-303. [PubMed:17571697 ]
    7. Anderson BJ, Bazant MZ, Tester JW, Trout BL: Application of the cell potential method to predict phase equilibria of multicomponent gas hydrate systems. J Phys Chem B. 2005 Apr 28;109(16):8153-63. [PubMed:16851953 ]
    8. Paulet G, Lessard Y: [The effect of difluorodichloromethane (FC 12) on isolated rat and rabbit heart]. C R Seances Soc Biol Fil. 1975;169(4):1048-53. [PubMed:129236 ]
    9. Rodriguez C, Linge K, Blair P, Busetti F, Devine B, Van Buynder P, Weinstein P, Cook A: Recycled water: potential health risks from volatile organic compounds and use of 1,4-dichlorobenzene as treatment performance indicator. Water Res. 2012 Jan 1;46(1):93-106. doi: 10.1016/j.watres.2011.10.032. Epub 2011 Oct 25. [PubMed:22078226 ]
    10. Tamai T, Inazu K, Aika K: Dichlorodifluoromethane decomposition to CO2 with simultaneous halogen fixation by calcium oxide based materials. Environ Sci Technol. 2006 Feb 1;40(3):823-9. [PubMed:16509324 ]
    11. Weidmann D, Tsai T, Macleod NA, Wysocki G: Atmospheric observations of multiple molecular species using ultra-high-resolution external cavity quantum cascade laser heterodyne radiometry. Opt Lett. 2011 Jun 1;36(11):1951-3. doi: 10.1364/OL.36.001951. [PubMed:21633412 ]
    12. Fabrizi G, Fioretti M, Rocca LM: Occupational exposure to complex mixtures of volatile organic compounds in ambient air: desorption from activated charcoal using accelerated solvent extraction can replace carbon disulfide? Anal Bioanal Chem. 2013 Jan;405(2-3):961-76. doi: 10.1007/s00216-012-6379-7. Epub 2012 Sep 12. [PubMed:22968683 ]
    13. Authors unspecified: Community air quality guides. Dichlorodifluoromethane. (Difluorodichloromethane, Fluorocarbon No. 12). CCl-2F2. Am Ind Hyg Assoc J. 1968 Sep-Oct;29(5):513-6. [PubMed:5727091 ]
    14. Sun H, Chen L, Yue Z, Sun G, Ma W: [Measurement of chlorodifluoromethane(HCFC-22) in the atmosphere by using an O2-induced electron capture detector (ECD)]. Huan Jing Ke Xue. 2001 Jul;22(4):21-4. [PubMed:11569107 ]
    15. Shan X, Chen XJ, Zhou LX, Li ZJ, Liu T, Xue XX, Xu KZ: High resolution electron momentum spectroscopy of dichlorodifluoromethane: unambiguous assignments of outer valence molecular orbitals. J Chem Phys. 2006 Oct 21;125(15):154307. [PubMed:17059255 ]
    16. Durakovic Z, Stilinovic L, Bakran I Jr: Electrocardiographic changes in rats after inhalation of dichlorotetrafluoroethane, Arcton 114, C2Cl2F4. Jpn Heart J. 1976 Nov;17(6):753-9. [PubMed:1011368 ]
    17. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 17921190

    Last updated on
    Posted inUncategorized

    Dichlorodifluoromethane

    July 21, 2017
    Common Name

    Dichlorodifluoromethane Description

    Dichlorodifluoromethane is a direct contact freezing agent for foods. Refrigerant, aerosol propellant Dichlorodifluoromethane (R-12), usually sold under the brand name Freon-12, is a chlorofluorocarbon halomethane (CFC), used as a refrigerant and aerosol spray propellant. Complying with the Montreal Protocol, its manufacture was banned in the United States along with many other countries in 1994 due to concerns about damage to the ozone layer. It is soluble in many organic solvents.Dichlorodifluoromethane belongs to the family of Organochlorides. These are organic compounds containing a chlorine atom. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29570 (Dichlorodifluoromethane)

    Synonyms

    Value Source Algofrene type 2HMDB Arcton 12HMDB Arcton 6HMDB CCL2f2HMDB CF2CL2HMDB CFC 12HMDB Chlorofluorocarbon 12HMDB Chlorofluoromethane (CCL2f2)HMDB dichloro(difluoro)MethaneHMDB dichlorodifluoro-MethaneHMDB Dichlorodifluoromethane (NF)HMDB DiclorodifluometanoHMDB DifluorodichloromethaneHMDB DwuchlorodwufluorometanHMDB Dymel 12HMDB electro-CF 12HMDB Eskimon 12HMDB Forane 12HMDB Freon 12HMDB Freon F-12HMDB Freon-12HMDB Frigen 12HMDB Fron 12HMDB Genetron 12HMDB Halocarbon 12HMDB HalonHMDB Halon 122HMDB Isceon 122HMDB Isot ron 2HMDB Isotron 12HMDB Isotron 2HMDB Kaiser chemicals 12HMDB Ledon 12HMDB Propellant 12HMDB Propellent 12HMDB R 12 (Refrigerant)HMDB R 12, RefrigerantHMDB R12HMDB Refrigerant 12HMDB Refrigerant R 12HMDB Refrigerant R12HMDB SterethoxHMDB Ucon 12HMDB Ucon 12/halocarbon 12HMDB Freon 12, 18F-labeledMeSH Fluorocarbon-12MeSH Cryosthesia -60CMeSH FC 12MeSH

    Chemical Formlia

    CCl2F2 Average Molecliar Weight

    120.914 Monoisotopic Molecliar Weight

    119.934511824 IUPAC Name

    dichlorodifluoromethane Traditional Name

    dichlorodifluoromethane CAS Registry Number

    75-71-8 SMILES

    FC(F)(Cl)Cl

    InChI Identifier

    InChI=1S/CCl2F2/c2-1(3,4)5

    InChI Key

    PXBRQCKWGAHEHS-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as chlorofluorocarbons. These are alkyhalide compounds that are composed only of chlorine, fluorine, and carbon atoms. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Organohalogen compounds Sub Class

    Alkyl halides Direct Parent

    Chlorofluorocarbons Alternative Parents

  • Organofluorides
  • Organochlorides
  • Hydrocarbon derivatives
  • Halomethanes
  • Alkyl fluorides

    • Substituents

  • Chlorofluorocarbon
  • Halomethane
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • Alkyl fluoride
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

  • a halide (CPD-8223 )

    • Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Laboratory Chemical

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point-158 °CNot Available Boiling PointNot AvailableNot Available Water Solubility0.28 mg/mL at 25 °CNot Available LogP2.16Not Available

    Predicted Properties

    Property Value Source Water Solubility6.37 mg/mLALOGPS logP2.06ALOGPS logP2.42ChemAxon logS-1.3ALOGPS Physiological Charge0ChemAxon Hydrogen Acceptor Count0ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area0 Å2ChemAxon Rotatable Bond Count0ChemAxon Refractivity2.3 m3·mol-1ChemAxon Polarizability6.63 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000725 KNApSAcK ID

    Not Available Chemspider ID

    6151 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Dichlorodifluoromethane NuGOwiki Link

    HMDB29570 Metagene Link

    HMDB29570 METLIN ID

    Not Available PubChem Compound

    6391 PDB ID

    Not Available ChEBI ID

    52073

    Product: Methyl linolenate

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Graupner K, Haughey SA, Field TA, Mayhew CA, Hoffmann TH, May O, Fedor J, Allan M, Fabrikant II, Illenberger E, Braun M, Ruf MW, Hotop H: Low-energy electron attachment to the dichlorodifluoromethane (CCl2F2) molecule. J Phys Chem A. 2010 Jan 28;114(3):1474-84. doi: 10.1021/jp9081992. [PubMed:20039623 ]
    2. Schrikker AC, Wesenhagen H, Luijendijk SC: Intrapulmonary gas mixing and dead space in artificially ventilated dogs. Pflugers Arch. 1995 Sep;430(5):862-70. [PubMed:7478944 ]
    3. Rybolt TR, Bivona KT, Thomas HE, ODell CM: Comparison of gas-solid chromatography and MM2 force field molecular binding energies for greenhouse gases on a carbonaceous surface. J Colloid Interface Sci. 2009 Oct 1;338(1):287-92. doi: 10.1016/j.jcis.2009.06.001. Epub 2009 Jun 6. [PubMed:19560156 ]
    4. Tsai TR, Rose RA, Weidmann D, Wysocki G: Atmospheric vertical profiles of O3, N2O, CH4, CCl2F2, and H2O retrieved from external-cavity quantum-cascade laser heterodyne radiometer measurements. Appl Opt. 2012 Dec 20;51(36):8779-92. doi: 10.1364/AO.51.008779. [PubMed:23262617 ]
    5. Schrikker AC, Wesenhagen H, Luijendijk SC: Intrapulmonary gas mixing and pulmonary gas exchange in artificially ventilated dogs. Pflugers Arch. 1993 Oct;425(1-2):16-21. [PubMed:8272372 ]
    6. Gallegos P, Lutz J, Markwiese J, Ryti R, Mirenda R: Wildlife ecological screening levels for inhalation of volatile organic chemicals. Environ Toxicol Chem. 2007 Jun;26(6):1299-303. [PubMed:17571697 ]
    7. Anderson BJ, Bazant MZ, Tester JW, Trout BL: Application of the cell potential method to predict phase equilibria of multicomponent gas hydrate systems. J Phys Chem B. 2005 Apr 28;109(16):8153-63. [PubMed:16851953 ]
    8. Paulet G, Lessard Y: [The effect of difluorodichloromethane (FC 12) on isolated rat and rabbit heart]. C R Seances Soc Biol Fil. 1975;169(4):1048-53. [PubMed:129236 ]
    9. Rodriguez C, Linge K, Blair P, Busetti F, Devine B, Van Buynder P, Weinstein P, Cook A: Recycled water: potential health risks from volatile organic compounds and use of 1,4-dichlorobenzene as treatment performance indicator. Water Res. 2012 Jan 1;46(1):93-106. doi: 10.1016/j.watres.2011.10.032. Epub 2011 Oct 25. [PubMed:22078226 ]
    10. Tamai T, Inazu K, Aika K: Dichlorodifluoromethane decomposition to CO2 with simultaneous halogen fixation by calcium oxide based materials. Environ Sci Technol. 2006 Feb 1;40(3):823-9. [PubMed:16509324 ]
    11. Weidmann D, Tsai T, Macleod NA, Wysocki G: Atmospheric observations of multiple molecular species using ultra-high-resolution external cavity quantum cascade laser heterodyne radiometry. Opt Lett. 2011 Jun 1;36(11):1951-3. doi: 10.1364/OL.36.001951. [PubMed:21633412 ]
    12. Fabrizi G, Fioretti M, Rocca LM: Occupational exposure to complex mixtures of volatile organic compounds in ambient air: desorption from activated charcoal using accelerated solvent extraction can replace carbon disulfide? Anal Bioanal Chem. 2013 Jan;405(2-3):961-76. doi: 10.1007/s00216-012-6379-7. Epub 2012 Sep 12. [PubMed:22968683 ]
    13. Authors unspecified: Community air quality guides. Dichlorodifluoromethane. (Difluorodichloromethane, Fluorocarbon No. 12). CCl-2F2. Am Ind Hyg Assoc J. 1968 Sep-Oct;29(5):513-6. [PubMed:5727091 ]
    14. Sun H, Chen L, Yue Z, Sun G, Ma W: [Measurement of chlorodifluoromethane(HCFC-22) in the atmosphere by using an O2-induced electron capture detector (ECD)]. Huan Jing Ke Xue. 2001 Jul;22(4):21-4. [PubMed:11569107 ]
    15. Shan X, Chen XJ, Zhou LX, Li ZJ, Liu T, Xue XX, Xu KZ: High resolution electron momentum spectroscopy of dichlorodifluoromethane: unambiguous assignments of outer valence molecular orbitals. J Chem Phys. 2006 Oct 21;125(15):154307. [PubMed:17059255 ]
    16. Durakovic Z, Stilinovic L, Bakran I Jr: Electrocardiographic changes in rats after inhalation of dichlorotetrafluoroethane, Arcton 114, C2Cl2F4. Jpn Heart J. 1976 Nov;17(6):753-9. [PubMed:1011368 ]
    17. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 17921190

    Last updated on