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Record Information
Version1.0
Creation Date2016-05-19 01:31:49 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM003998
Identification
Common NameChloromethane
ClassSmall Molecule
DescriptionA one-carbon compound that is methane in which one of the hydrogens is replaced by a chloro group.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • OECD HPV Chemicals
  • OSHA Hazardous Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
CH3CLChEBI
MeClChEBI
Methyl chlorideChEBI
MethylchloridChEBI
MethylchlorideChEBI
MonochloromethaneChEBI
R-40ChEBI
Chloride, methylMeSH
Chemical FormulaCH3Cl
Average Molecular Mass50.488 g/mol
Monoisotopic Mass49.992 g/mol
CAS Registry Number74-87-3
IUPAC Namechloromethane
Traditional Namemethyl chloride
SMILESCCl
InChI IdentifierInChI=1S/CH3Cl/c1-2/h1H3
InChI KeyNEHMKBQYUWJMIP-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
  • Halomethane
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility103 g/LALOGPS
logP0.67ALOGPS
logP0.84ChemAxon
logS0.31ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.31 m³·mol⁻¹ChemAxon
Polarizability4.54 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-fe33309efdc12b12eb8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-fe33309efdc12b12eb8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-fe33309efdc12b12eb8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-dc8b2066876b62bc68c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-dc8b2066876b62bc68c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-dc8b2066876b62bc68c9View in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-845
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkChloromethane
Chemspider IDNot Available
ChEBI ID36014
PubChem Compound ID6327
Kegg Compound IDC19446
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12738255
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=7679475