Showing Compound Chloroform (FDB000760)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:42 UTC

Update date

2020-02-24 19:10:13 UTC

Primary ID

FDB000760

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Chloroform

Description

Indirect 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 Number

67-66-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,1,1-Trichloromethane	ChEBI
CHCL3	ChEBI
Chloroforme	ChEBI
Chloroformium pro narcosi	ChEBI
Trichlormethan	ChEBI
Trichloromethane	ChEBI
CF	HMDB
Chloroform, acs	HMDB
Chloroformwith amylene	HMDB
Chloroformwith ethanol	HMDB
Cloroformio	HMDB
Formyl trichloride	HMDB
Freon 20	HMDB
HSDB 56	HMDB
Methane trichloride	HMDB
Methenyl chloride	HMDB
Methenyl trichloride	HMDB
Methyl trichloride	HMDB
Methylidyne trichloride	HMDB
R 20 (Refrigerant)	HMDB
R 20	HMDB
R20	HMDB
Refrigerant R20	HMDB
TCM	HMDB
Trichloormethaan	HMDB
trichloro-Methane	HMDB
Trichloroform	HMDB
Trichloromethane, 9ci	HMDB
Trichloromethyl radical	HMDB
Triclorometano	HMDB
CHCl3	biospider
Chloroform [NF xvII]	biospider
Chloroform [UN1888] [Poison]	biospider
Methane, trichloro-	biospider
R 20 (refrigerant)	biospider
R 20 (VAN)	biospider
Trichloro-methane	HMDB
Trichloromethane, 9CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	6.95 g/L	ALOGPS
logP	1.67	ALOGPS
logP	1.83	ChemAxon
logS	-1.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	21.37 m³·mol⁻¹	ChemAxon
Polarizability	8.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

CHCl3

IUPAC name

trichloromethane

InChI Identifier

InChI=1S/CHCl3/c2-1(3)4/h1H

InChI Key

HEDRZPFGACZZDS-UHFFFAOYSA-N

Isomeric SMILES

ClC(Cl)Cl

Average Molecular Weight

119.378

Monoisotopic Molecular Weight

117.914383153

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.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Halomethanes

Direct Parent

Trihalomethanes

Alternative Parents

Substituents

Trihalomethane
Hydrocarbon derivative
Organochloride
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:35255 )
chloromethanes (CHEBI:35255 )
a small molecule (CPD-843 )

Ontology

Physiological effect

Health effect:

Health condition:

Dizziness

Nervous system disorders:

Headache

Psychiatric disorders:

Depression

General disorders and administration site conditions:

Fatigue

Disposition

Route of exposure:

Parenteral:

Inhalation

Enteral:

Ingestion

Source:

Environmental:

Biological:

Plant

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Process

Industrial process:

Water disinfection

Role

Indirect biological role:

Carcinogen

Environmental role:

Industrial application:

Pharmaceutical industry:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 10.06%; H 0.84%; Cl 89.09%	DFC
Melting Point	Mp -63.2°	DFC
Boiling Point	Bp 61.3°	DFC
Experimental Water Solubility	7.95 mg/mL at 25 oC	MACKAY,D et al. (1980)
Experimental logP	1.97	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d254 1.48	DFC
Refractive Index	n20D 1.4467	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-001r-9000000000-dd0c3059130b9d8e0a21	2014-09-20	View Spectrum
GC-MS	Chloroform, non-derivatized, GC-MS Spectrum	splash10-001r-9000000000-d2165f9bfa5b3898f4d5	Spectrum
GC-MS	Chloroform, non-derivatized, GC-MS Spectrum	splash10-001r-9000000000-375900f120fe0ebf7c58	Spectrum
GC-MS	Chloroform, non-derivatized, GC-MS Spectrum	splash10-001r-9000000000-4c60f1e48cbdf424460b	Spectrum
GC-MS	Chloroform, non-derivatized, GC-MS Spectrum	splash10-001r-9000000000-d2165f9bfa5b3898f4d5	Spectrum
GC-MS	Chloroform, non-derivatized, GC-MS Spectrum	splash10-001r-9000000000-375900f120fe0ebf7c58	Spectrum
GC-MS	Chloroform, non-derivatized, GC-MS Spectrum	splash10-001r-9000000000-4c60f1e48cbdf424460b	Spectrum
Predicted GC-MS	Chloroform, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0159-5900000000-13ef070956a851ce2784	Spectrum
Predicted GC-MS	Chloroform, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-cb9a1ddc44b429b7e0f1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-cb9a1ddc44b429b7e0f1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-cb9a1ddc44b429b7e0f1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-93c2c20fb25adc5e905a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-93c2c20fb25adc5e905a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-93c2c20fb25adc5e905a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-6f9c7451d6c432351608	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-6f9c7451d6c432351608	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-6f9c7451d6c432351608	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-530b2b8e87acbcec8fdc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-530b2b8e87acbcec8fdc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-1066c6b02caa36264b10	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum