ChemFOnt: Showing chemical card for 1,1,1-Trichloroethane (CFc000022652)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:15:03 UTC

Chemfont ID

CFc000022652

Molecule Identification

Common Name

1,1,1-Trichloroethane

Definition

1,1,1-Trichloroethane is generally considered as a polar solvent. Owing to its unsymmetrical structure, it is a superior solvent for organic compounds that do not dissolve well in hydrocarbons such as hexane. It is an excellent solvent for many organic materials and also one of the least toxic of the chlorinated hydrocarbons. Prior to the Montreal Protocol, it was widely used for cleaning metal parts and circuit boards, as a photoresist solvent in the electronics industry, as an aerosol propellant, as a cutting fluid additive, and as a solvent for inks, paints, adhesives and other coatings. 1,1,1-Trichloroethane is marketed with stabilizers since it is unstable with respect to dehydrochlorination and attacks some metals. Stabilizers comprise up to 8% of the formulation, including acid scavengers (epoxides, amines) and complexants. The Montreal Protocol targeted 1,1,1-trichloroethane as one of those compounds responsible for ozone depletion and banned its use beginning in 1996. Since then, its manufacture and use has been phased out throughout most of the world. The organic compound 1,1,1-trichloroethane, also known as methyl chloroform, is a chloroalkane. This colourless, sweet-smelling liquid was once produced industrially in large quantities for use as a solvent. It is regulated by the Montreal Protocol as an ozone-depleting substance and its use is being rapidly phased out.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1,1-TCE	ChEBI
1,1,1-Trichloraethan	ChEBI
1,1,1-Trichlorethane	ChEBI
alpha-T	ChEBI
alpha-Trichloroethane	ChEBI
Methylchloroform	ChEBI
Methyltrichloromethane	ChEBI
Trichloro-1,1,1-ethane	ChEBI
a-T	Generator
α-T	Generator
a-Trichloroethane	Generator
Α-trichloroethane	Generator
1,1,1 Trichloroethane	HMDB
1,1,1-Trichlorathan	HMDB
1,1,1-Trichloro-2-(O-chlorophenyl)-2-(p-chlorophenyl)ethane	HMDB
1,1,1-Trichloro-ethane	HMDB
1,1,1-Trichloroethane (acd/name 4.0)	HMDB
1,1,1-Tricloroetano	HMDB
2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane	HMDB
Aerothene TT	HMDB
CH3CCL3	HMDB
Chlorotene	HMDB
Chlorothane nu	HMDB
Chlorothene	HMDB
Chlorothene nu	HMDB
Chlorothene SM	HMDB
Chlorothene VG	HMDB
Chlorothene, inhibited	HMDB
Chlorten	HMDB
Cleanite	HMDB
Distillex DS1	HMDB
Ethana	HMDB
Ethana nu	HMDB
Genklene LB	HMDB
ICI-CF 2	HMDB
Inhibisol	HMDB
Methyl-chloroform	HMDB
Rcra waste number u226	HMDB
Solvent 111	HMDB
Solvethane	HMDB
Tafclean	HMDB
Three one a	HMDB
Three one S	HMDB
Tri-ethane	HMDB
Trichloroethane	HMDB
Trichloromethylmethane	HMDB

Chemical Formula

C₂H₃Cl₃

Average Molecular Weight

133.404

Monoisotopic Molecular Weight

131.930033217

IUPAC Name

1,1,1-trichloroethane

Traditional Name

trichloroethane

CAS Registry Number

71-55-6

SMILES

CC(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3

InChI Key

UOCLXMDMGBRAIB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organochlorides

Sub Class

Not Available

Direct Parent

Organochlorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organochloride
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

chloroethanes (CHEBI:36015 )
a small molecule (111-TRICHLOROETHANE )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041791)

Source

Exogenous

Exogenous (HMDB: HMDB0041791)

Process

Not Available

Role

Industrial application

Polar solvent (HMDB: HMDB0041791)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.13 g/L	ALOGPS
logP	2.45	ALOGPS
logP	2.08	ChemAxon
logS	-1.8	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	26.22 m³·mol⁻¹	ChemAxon
Polarizability	10.35 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

External Links

HMDB ID

HMDB0041791

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6042

KEGG Compound ID

C18246

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1,1,1-Trichloroethane

METLIN ID

Not Available

PubChem Compound

6278

PDB ID

Not Available

ChEBI ID

36015

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,1,1-Trichloroethane (CFc000022652)

MOL for CFc000022652 (1,1,1-Trichloroethane)

3D MOL for CFc000022652 (1,1,1-Trichloroethane)

3D SDF for CFc000022652 (1,1,1-Trichloroethane)

3D-SDF for CFc000022652 (1,1,1-Trichloroethane)

PDB for CFc000022652 (1,1,1-Trichloroethane)

3D PDB for CFc000022652 (1,1,1-Trichloroethane)

SMILES for CFc000022652 (1,1,1-Trichloroethane)

INCHI for CFc000022652 (1,1,1-Trichloroethane)

Structure for CFc000022652 (1,1,1-Trichloroethane)

3D Structure for CFc000022652 (1,1,1-Trichloroethane)