Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:31:13 UTC |
---|
Update Date | 2022-03-07 02:52:12 UTC |
---|
HMDB ID | HMDB0029570 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
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 |
---|
Structure | InChI=1S/CCl2F2/c2-1(3,4)5 |
---|
Synonyms | Value | Source |
---|
Algofrene type 2 | HMDB | Arcton 12 | HMDB | Arcton 6 | HMDB | CCL2f2 | HMDB | CF2CL2 | HMDB | CFC 12 | HMDB | Chlorofluorocarbon 12 | HMDB | Chlorofluoromethane (CCL2f2) | HMDB | Dichloro(difluoro)methane | HMDB | Dichlorodifluoro-methane | HMDB | Dichlorodifluoromethane (NF) | HMDB | Diclorodifluometano | HMDB | Difluorodichloromethane | HMDB | Dwuchlorodwufluorometan | HMDB | Dymel 12 | HMDB | Electro-CF 12 | HMDB | Eskimon 12 | HMDB | Forane 12 | HMDB | Freon 12 | HMDB | Freon F-12 | HMDB | Freon-12 | HMDB | Frigen 12 | HMDB | Fron 12 | HMDB | Genetron 12 | HMDB | Halocarbon 12 | HMDB | Halon | HMDB | Halon 122 | HMDB | Isceon 122 | HMDB | Isot ron 2 | HMDB | Isotron 12 | HMDB | Isotron 2 | HMDB | Kaiser chemicals 12 | HMDB | Ledon 12 | HMDB | Propellant 12 | HMDB | Propellent 12 | HMDB | R 12 (Refrigerant) | HMDB | R 12, Refrigerant | HMDB | R12 | HMDB | Refrigerant 12 | HMDB | Refrigerant R 12 | HMDB | Refrigerant R12 | HMDB | Sterethox | HMDB | Ucon 12 | HMDB | Ucon 12/halocarbon 12 | HMDB | Freon 12, 18F-labeled | HMDB | Fluorocarbon-12 | HMDB | Cryosthesia -60C | HMDB | FC 12 | HMDB |
|
---|
Chemical Formula | CCl2F2 |
---|
Average Molecular Weight | 120.914 |
---|
Monoisotopic Molecular 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 | Belongs to the class of organic compounds known as chlorofluorocarbons. These are alkyhalide compounds that are composed only of chlorine, fluorine, and carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organohalogen compounds |
---|
Class | Alkyl halides |
---|
Sub Class | Alkyl chlorides |
---|
Direct Parent | Chlorofluorocarbons |
---|
Alternative Parents | |
---|
Substituents | - Chlorofluorocarbon
- Halomethane
- Hydrocarbon derivative
- Organofluoride
- Organochloride
- Alkyl fluoride
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Liquid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | -158 °C | Not Available | Boiling Point | -29.77 °C. @ 760.00 mm Hg (est) | The Good Scents Company Information System | Water Solubility | 0.28 mg/mL at 25 °C | Not Available | LogP | 2.16 | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental GC-MS | GC-MS Spectrum - Dichlorodifluoromethane EI-B (Non-derivatized) | splash10-000i-9000000000-7ce8490add18c2d34cdb | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Dichlorodifluoromethane EI-B (Non-derivatized) | splash10-000i-9000000000-7ce8490add18c2d34cdb | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dichlorodifluoromethane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uyi-4900000000-d9ecb6e559e4ac0b92ca | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dichlorodifluoromethane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichlorodifluoromethane 10V, Positive-QTOF | splash10-00di-0900000000-972f2b0f297391bee854 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichlorodifluoromethane 20V, Positive-QTOF | splash10-00di-0900000000-972f2b0f297391bee854 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichlorodifluoromethane 40V, Positive-QTOF | splash10-00di-0900000000-972f2b0f297391bee854 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichlorodifluoromethane 10V, Negative-QTOF | splash10-014i-0900000000-fa4c5d80e0cdc8095779 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichlorodifluoromethane 20V, Negative-QTOF | splash10-014i-0900000000-fa4c5d80e0cdc8095779 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichlorodifluoromethane 40V, Negative-QTOF | splash10-014i-0900000000-fa4c5d80e0cdc8095779 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichlorodifluoromethane 10V, Positive-QTOF | splash10-00di-0900000000-3ff685d239190ad982fd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichlorodifluoromethane 20V, Positive-QTOF | splash10-00di-0900000000-3ff685d239190ad982fd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichlorodifluoromethane 40V, Positive-QTOF | splash10-00e9-5900000000-10d0e3114ac34d0ab8fa | 2021-09-23 | Wishart Lab | View Spectrum |
|
---|
General References | - 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 ]
- 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 ]
- Rybolt TR, Bivona KT, Thomas HE, O'Dell 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 ]
- 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 ]
- 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 ]
- 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 ]
- 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 ]
- 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 ]
- 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 ]
- 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 ]
- 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 ]
- 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 ]
- 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 ]
- 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 ]
- 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 ]
- 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 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
---|