ContaminantDB: 2-Propanol, 1-chloro-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:10:55 UTC

Update Date

2016-11-09 01:14:04 UTC

Accession Number

CHEM009774

Identification

Common Name

2-Propanol, 1-chloro-

Class

Small Molecule

Description

A secondary alcohol that is isopropanol in which one of the methyl hydrogen atoms is substituted by chlorine.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Chloro-2-propanol	ChEBI
3-Chloro-2-propanol	ChEBI
3-Chloropropan-2-ol	ChEBI
Chloroisopropanol	ChEBI
Chloroisopropyl alcohol	ChEBI
1-Chloro-2-propanol, (DL)-isomer	MeSH

Chemical Formula

C₃H₇ClO

Average Molecular Mass

94.540 g/mol

Monoisotopic Mass

94.019 g/mol

CAS Registry Number

127-00-4

IUPAC Name

1-chloropropan-2-ol

Traditional Name

1-chloro-2-propanol

SMILES

CC(O)CCl

InChI Identifier

InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3

InChI Key

YYTSGNJTASLUOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Halohydrins

Sub Class

Chlorohydrins

Direct Parent

Chlorohydrins

Alternative Parents

Substituents

Secondary alcohol
Chlorohydrin
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol (CHEBI:76260 )
organochlorine compound (CHEBI:76260 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

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

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	189 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.56	ChemAxon
logS	0.3	ALOGPS
pKa (Strongest Acidic)	14.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	22.02 m³·mol⁻¹	ChemAxon
Polarizability	9.14 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-9000000000-2f151912df5cf35859a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-c8101ad383574a1c4ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01r6-9000000000-43f9c845e230a8161393	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-dfc7110e92fd92ab7f59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6u-9000000000-96b3e5e2f5fc54bc6217	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-37bde7d5064b77800127	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)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

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

76260

PubChem Compound ID

31370

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12571686

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=3142098

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=9114330

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=931085

2-Propanol, 1-chloro- (CHEM009774)

Structure for CHEM009774: 2-Propanol, 1-chloro-