Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2019-11-27 17:03:32 UTC
Primary IDFDB000760
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameChloroform
DescriptionIndirect food additive arising from adhesives and polymers Chloroform is a common solvent in the laboratory because it is relatively unreactive, miscible with most organic liquids, and conveniently volatile. Chloroform is used as a solvent in the pharmaceutical industry and for producing dyes and pesticides. Chloroform is an effective solvent for alkaloids in their base form and thus plant material is commonly extracted with chloroform for pharmaceutical processing. For example, it is commercially used to extract morphine from poppies and scopolamine from Datura plants. Chloroform containing deuterium (heavy hydrogen), CDCl3, is a common solvent used in NMR spectroscopy. It can be used to bond pieces of acrylic glass (also known under the trade names Perspex and Plexiglas). A solvent of phenol:chloroform:isoamyl alcohol 25:24:1 is used to dissolve non-nucleic acid biomolecules in DNA and RNA extractions.; Chloroform is the organic compound with formula CHCl3. It does not undergo combustion in air, although it will burn when mixed with more flammable substances. It is a member of a group of compounds known as trihalomethanes. Chloroform has myriad uses as a reagent and a solvent. It is also considered an environmental hazard. Several million tons are produced annually.; The output of this process is a mixture of the four chloromethanes: chloromethane, dichloromethane, chloroform (trichloromethane), and carbon tetrachloride, which are then separated by distillation. Chloroform is found in spearmint.
CAS Number67-66-3
Structure
Thumb
Synonyms
SynonymSource
1,1,1-TrichloromethaneChEBI
CHCL3ChEBI
ChloroformeChEBI
Chloroformium pro narcosiChEBI
TrichlormethanChEBI
TrichloromethaneChEBI
CFHMDB
Chloroform, acsHMDB
Chloroformwith amyleneHMDB
Chloroformwith ethanolHMDB
CloroformioHMDB
Formyl trichlorideHMDB
Freon 20HMDB
HSDB 56HMDB
Methane trichlorideHMDB
Methenyl chlorideHMDB
Methenyl trichlorideHMDB
Methyl trichlorideHMDB
Methylidyne trichlorideHMDB
R 20 (Refrigerant)HMDB
R 20HMDB
R20HMDB
Refrigerant R20HMDB
TCMHMDB
TrichloormethaanHMDB
Trichloro-methaneHMDB
TrichloroformHMDB
Trichloromethane, 9ciHMDB
Trichloromethyl radicalHMDB
TriclorometanoHMDB
CHCl3biospider
Chloroform [NF xvII]biospider
Chloroform [UN1888] [Poison]biospider
Methane, trichloro-biospider
R 20 (refrigerant)biospider
R 20 (VAN)biospider
Trichloromethane, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility6.95 g/LALOGPS
logP1.67ALOGPS
logP1.83ChemAxon
logS-1.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.37 m³·mol⁻¹ChemAxon
Polarizability8.52 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaCHCl3
IUPAC nametrichloromethane
InChI IdentifierInChI=1S/CHCl3/c2-1(3)4/h1H
InChI KeyHEDRZPFGACZZDS-UHFFFAOYSA-N
Isomeric SMILESClC(Cl)Cl
Average Molecular Weight119.378
Monoisotopic Molecular Weight117.914383153
Classification
Description belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentTrihalomethanes
Alternative Parents
Substituents
  • Trihalomethane
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Industrial process:

Role

Indirect biological role:

Environmental role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 10.06%; H 0.84%; Cl 89.09%DFC
Melting PointMp -63.2°DFC
Boiling PointBp 61.3°DFC
Experimental Water Solubility7.95 mg/mL at 25 oCMACKAY,D et al. (1980)
Experimental logP1.97HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 1.48DFC
Refractive Indexn20D 1.4467DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001r-9000000000-d2165f9bfa5b3898f4d5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001r-9000000000-375900f120fe0ebf7c58View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001r-9000000000-4c60f1e48cbdf424460bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001r-9000000000-d2165f9bfa5b3898f4d5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001r-9000000000-375900f120fe0ebf7c58View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001r-9000000000-4c60f1e48cbdf424460bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-5900000000-13ef070956a851ce2784View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-6f9c7451d6c432351608View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-6f9c7451d6c432351608View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0900000000-6f9c7451d6c432351608View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-cb9a1ddc44b429b7e0f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-cb9a1ddc44b429b7e0f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-cb9a1ddc44b429b7e0f1View in MoNA
MSMass Spectrum (Electron Ionization)splash10-001r-9000000000-dd0c3059130b9d8e0a21View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID5977
ChEMBL IDCHEMBL44618
KEGG Compound IDC13827
Pubchem Compound ID6212
Pubchem Substance IDNot Available
ChEBI ID35255
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29596
CRC / DFC (Dictionary of Food Compounds) IDBGW06-K:BGW06-K
EAFUS ID624
Dr. Duke IDCHLOROFORM
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDMCH
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDChloroform
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).