Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 08:36:11 UTC |
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Update Date | 2021-09-26 23:03:10 UTC |
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HMDB ID | HMDB0251269 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Difluoromethane |
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Description | difluoromethane, also known as CF2H2 or CH2F2, belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. difluoromethane is possibly neutral. Difluoromethane, also called HFC-32 or R-32, is an organic compound of the dihalogenoalkane variety. Likewise the azeotropic (48.2/51.8 mass%) mixture with chlorotrifluoromethane (R13). Therefore, in spite of its mild flammability, it seems to be a very promising low GWP substitute for traditional HFC refrigerants. Difluoromethane is currently used in residential and commercial air-conditioners in Japan, China, and India as substitute for R-410A. Difluoromethane in a zeotropic (50/50 mass%) mixture with pentafluoroethane (R-125) is known as R-410A, a common replacement for various chlorofluorocarbons (aka Freon) in new refrigerant systems, especially for air-conditioning. It has the formula of CH2F2. Many applications confirmed that difluoromethane exhibits heat transfer coefficients higher than those of R-410Aunder the same operating conditions but also higher frictional pressure drops . Difluoromethane is a molecule used as refrigerant that has zero ozone depletion potential (ODP) , a global warming potential (GWP) index 675 times that of carbon dioxide, based on a 100-year time frame , and it is classified as A2L - slightly flammable by ASHRAE.Difluoromethane has excellent heat transfer and pressure drop performance both in condensation and vaporisation. This compound has been identified in human blood as reported by (PMID: 31557052 ). Difluoromethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Difluoromethane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/CH2F2/c2-1-3/h1H2 |
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Synonyms | Value | Source |
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CF2H2 | ChEBI | CH2F2 | ChEBI | Difluormethan | ChEBI | Freon 32 | ChEBI | Methylene difluoride | ChEBI | Methylene fluoride | ChEBI | HFC32 | MeSH |
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Chemical Formula | CH2F2 |
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Average Molecular Weight | 52.024 |
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Monoisotopic Molecular Weight | 52.01245639 |
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IUPAC Name | difluoromethane |
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Traditional Name | difluoromethane |
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CAS Registry Number | Not Available |
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SMILES | FCF |
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InChI Identifier | InChI=1S/CH2F2/c2-1-3/h1H2 |
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InChI Key | RWRIWBAIICGTTQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. |
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Kingdom | Organic compounds |
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Super Class | Organohalogen compounds |
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Class | Alkyl halides |
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Sub Class | Halomethanes |
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Direct Parent | Halomethanes |
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Alternative Parents | |
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Substituents | - Hydrofluorocarbon
- Halomethane
- Hydrocarbon derivative
- Organofluoride
- Alkyl fluoride
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 118.601 | 30932474 | DeepCCS | [M-H]- | 116.706 | 30932474 | DeepCCS | [M-2H]- | 152.016 | 30932474 | DeepCCS | [M+Na]+ | 126.355 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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Difluoromethane | FCF | 333.7 | Standard polar | 33892256 | Difluoromethane | FCF | 195.9 | Standard non polar | 33892256 | Difluoromethane | FCF | 159.8 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Difluoromethane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-9000000000-fed82ccede9d6017758e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Difluoromethane 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Difluoromethane 10V, Positive-QTOF | splash10-0udi-9000000000-429f0350d4dd0907ccbe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Difluoromethane 20V, Positive-QTOF | splash10-0udi-9000000000-429f0350d4dd0907ccbe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Difluoromethane 40V, Positive-QTOF | splash10-0udi-9000000000-429f0350d4dd0907ccbe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Difluoromethane 10V, Negative-QTOF | splash10-0udi-9000000000-f4ce6d0d73711e1fc38b | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Difluoromethane 20V, Negative-QTOF | splash10-0udi-9000000000-f4ce6d0d73711e1fc38b | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Difluoromethane 40V, Negative-QTOF | splash10-0udi-9000000000-f4ce6d0d73711e1fc38b | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Difluoromethane 10V, Positive-QTOF | splash10-0udi-9000000000-b6a82f57d1900f1ca6d6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Difluoromethane 20V, Positive-QTOF | splash10-0udi-9000000000-b6a82f57d1900f1ca6d6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Difluoromethane 40V, Positive-QTOF | splash10-0f89-9000000000-474c0db0861c82788f0c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Difluoromethane 10V, Negative-QTOF | splash10-0udi-9000000000-c4130069f01ff68746d8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Difluoromethane 20V, Negative-QTOF | splash10-0udi-9000000000-c4130069f01ff68746d8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Difluoromethane 40V, Negative-QTOF | splash10-0udi-9000000000-c4130069f01ff68746d8 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Difluoromethane |
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METLIN ID | Not Available |
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PubChem Compound | 6345 |
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PDB ID | Not Available |
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ChEBI ID | 47855 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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