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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:36:11 UTC
Update Date2021-09-26 23:03:10 UTC
HMDB IDHMDB0251269
Secondary Accession NumbersNone
Metabolite Identification
Common NameDifluoromethane
Descriptiondifluoromethane, 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.
Structure
Thumb
Synonyms
ValueSource
CF2H2ChEBI
CH2F2ChEBI
DifluormethanChEBI
Freon 32ChEBI
Methylene difluorideChEBI
Methylene fluorideChEBI
HFC32MeSH
Chemical FormulaCH2F2
Average Molecular Weight52.024
Monoisotopic Molecular Weight52.01245639
IUPAC Namedifluoromethane
Traditional Namedifluoromethane
CAS Registry NumberNot Available
SMILES
FCF
InChI Identifier
InChI=1S/CH2F2/c2-1-3/h1H2
InChI KeyRWRIWBAIICGTTQ-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentHalomethanes
Alternative Parents
Substituents
  • Hydrofluorocarbon
  • Halomethane
  • Hydrocarbon derivative
  • Organofluoride
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.29ALOGPS
logP0.42ChemAxon
logS0.13ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.6 m³·mol⁻¹ChemAxon
Polarizability2.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+118.60130932474
DeepCCS[M-H]-116.70630932474
DeepCCS[M-2H]-152.01630932474
DeepCCS[M+Na]+126.35530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DifluoromethaneFCF333.7Standard polar33892256
DifluoromethaneFCF195.9Standard non polar33892256
DifluoromethaneFCF159.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Difluoromethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9000000000-fed82ccede9d6017758e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Difluoromethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difluoromethane 10V, Positive-QTOFsplash10-0udi-9000000000-429f0350d4dd0907ccbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difluoromethane 20V, Positive-QTOFsplash10-0udi-9000000000-429f0350d4dd0907ccbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difluoromethane 40V, Positive-QTOFsplash10-0udi-9000000000-429f0350d4dd0907ccbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difluoromethane 10V, Negative-QTOFsplash10-0udi-9000000000-f4ce6d0d73711e1fc38b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difluoromethane 20V, Negative-QTOFsplash10-0udi-9000000000-f4ce6d0d73711e1fc38b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difluoromethane 40V, Negative-QTOFsplash10-0udi-9000000000-f4ce6d0d73711e1fc38b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difluoromethane 10V, Positive-QTOFsplash10-0udi-9000000000-b6a82f57d1900f1ca6d62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difluoromethane 20V, Positive-QTOFsplash10-0udi-9000000000-b6a82f57d1900f1ca6d62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difluoromethane 40V, Positive-QTOFsplash10-0f89-9000000000-474c0db0861c82788f0c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difluoromethane 10V, Negative-QTOFsplash10-0udi-9000000000-c4130069f01ff68746d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difluoromethane 20V, Negative-QTOFsplash10-0udi-9000000000-c4130069f01ff68746d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difluoromethane 40V, Negative-QTOFsplash10-0udi-9000000000-c4130069f01ff68746d82021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDifluoromethane
METLIN IDNot Available
PubChem Compound6345
PDB IDNot Available
ChEBI ID47855
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]