ContaminantDB: Chloracetone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2014-09-08 02:41:39 UTC

Update Date

2016-11-09 01:09:11 UTC

Accession Number

CHEM003620

Identification

Common Name

Chloracetone

Class

Small Molecule

Description

Chloracetone is lachrymator with an irritating odor. It is used in color photography, insecticides, perfumes, organic synthesis and tear gas, and in the polymerization of vinyl monomers. Chloracetone belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Insecticide
Lachrymator
Organic Compound
Organochloride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Chloro-2-ketopropane	ChEBI
1-Chloro-2-propanone	ChEBI
3-Chloro-2-propanone	ChEBI
Acetonyl chloride	ChEBI
alpha-Chloroacetone	ChEBI
Chloromethyl methyl ketone	ChEBI
Chloropropanone	ChEBI
Monochloroacetone	ChEBI
a-Chloroacetone	Generator
Α-chloroacetone	Generator
1-Chloropropanone	MeSH

Chemical Formula

C₃H₅ClO

Average Molecular Mass

92.524 g/mol

Monoisotopic Mass

92.003 g/mol

CAS Registry Number

78-95-5

IUPAC Name

1-chloropropan-2-one

Traditional Name

tonite

SMILES

CC(=O)CCl

InChI Identifier

InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3

InChI Key

BULLHNJGPPOUOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-chloroketones

Alternative Parents

Substituents

Alpha-chloroketone
Organic oxide
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha-chloroketone (CHEBI:47220 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Liquid

Appearance

colorless liquid

Experimental Properties

Property	Value
Melting Point	-44.5°C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	74.6 g/L	ALOGPS
logP	0.3	ALOGPS
logP	0.64	ChemAxon
logS	-0.09	ALOGPS
pKa (Strongest Acidic)	17.13	ChemAxon
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	20.95 m³·mol⁻¹	ChemAxon
Polarizability	8.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-308e20a8e2d15678092e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-51ed94dda9939682616f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-e333cd78ea06095c1cc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-239400e17229f0f72667	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-0c381181c593627ade24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-7a943d47da1cd7ea86b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-9a65267bed6a81399191	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-21bc56b2efde561cd24a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-7f22d6cdeedfe3830a31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9000000000-94b669a4abaae4cc33fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-739040785f639b1739e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d8f41b9dee113b96276f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-536a4de37d48fdf9469e	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-97f0718313c1c834f250	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Used as a coupler for color photography, an enzyme inactivator, an intermediate, in insecticides, perfumes, organic synthesis, tear gas, and in the polymerization of vinyl monomers.

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB02672

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

47220

PubChem Compound ID

6571

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Chloracetone (CHEM003620)

Structure for CHEM003620: Chloracetone