Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2018-05-28 23:17:01 UTC
Primary IDFDB008159
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDichloromethane
DescriptionIt is used as an extraction solv. in the preparation of decaffeinated coffee, hop extracts and spice oleoresins. Diluent for colour additives and inks for marking fruit and vegetables The output of these processes is a mixture of methyl chloride, dichloromethane, chloroform, and carbon tetrachloride. These compounds are separated by distillation.
CAS Number75-09-2
Structure
Thumb
Synonyms
SynonymSource
Chlorure de methyleneChEBI
DCMChEBI
DichlormethanChEBI
Methane dichlorideChEBI
MethylenchloridChEBI
Methylene bichlorideChEBI
Methylene chlorideChEBI
Methylene dichlorideChEBI
AerotheneHMDB
Aerothene MMHMDB
Bichloride, methyleneHMDB
CH2CL2HMDB
Chloride, methyleneHMDB
Dichloride, methyleneHMDB
Dichloro-methaneHMDB
Dichloromethane, acsHMDB
Dichloromethane, NFHMDB
Distillex DS3HMDB
DriveritHMDB
Freon 30HMDB
m-Clean DHMDB
MethokloneHMDB
Metylenu chlorekHMDB
NarkotilHMDB
NevolinHMDB
R 30HMDB
SalesthinHMDB
SolaesthinHMDB
SolmethineHMDB
CH2Cl2biospider
M-clean dbiospider
Methane, dichloro-biospider
Not availablebiospider
Predicted Properties
PropertyValueSource
Water Solubility17.5 g/LALOGPS
logP1.12ALOGPS
logP1.29ChemAxon
logS-0.69ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.44 m³·mol⁻¹ChemAxon
Polarizability6.53 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaCH2Cl2
IUPAC namedichloromethane
InChI IdentifierInChI=1S/CH2Cl2/c2-1-3/h1H2
InChI KeyYMWUJEATGCHHMB-UHFFFAOYSA-N
Isomeric SMILESClCCl
Average Molecular Weight84.933
Monoisotopic Molecular Weight83.953355478
Classification
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
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 14.14%; H 2.37%; Cl 83.48%DFC
Melting PointFp -96.8°DFC
Boiling PointBp 40.1°DFC
Experimental Water Solubility13 mg/mL at 25 oCHORVATH,AL (1982)
Experimental logP1.25HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd154 1.34DFC
Refractive Indexn20D 1.4246DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-fea8e21d8ce299fd6c73View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000t-9000000000-3c727a0b79ead1d0afc9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-fea8e21d8ce299fd6c73View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000t-9000000000-3c727a0b79ead1d0afc9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-a20182f85c9e395e5511View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-9fdeb81f96b30affd700View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-9fdeb81f96b30affd700View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-9fdeb81f96b30affd700View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-3641e00693a6eab28168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-3641e00693a6eab28168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-3641e00693a6eab28168View in MoNA
MSMass Spectrum (Electron Ionization)splash10-000t-9000000000-6ce0b546ffcfe5b5cf7eView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID6104
ChEMBL IDCHEMBL45967
KEGG Compound IDC02271
Pubchem Compound ID6344
Pubchem Substance IDNot Available
ChEBI ID15767
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31548
CRC / DFC (Dictionary of Food Compounds) IDDCT73-H:DCT73-H
EAFUS ID2316
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDDichloromethane
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference