ContaminantDB: 1,3-Dichloro-2-propanol

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:55:30 UTC

Update Date

2016-11-09 01:15:15 UTC

Accession Number

CHEM015625

Identification

Common Name

1,3-Dichloro-2-propanol

Class

Small Molecule

Description

A secondary alcohol that is isopropanol in which one hydrogen of each methyl group is substituted by a chlorine. A liquid at room temperature (melting point -4degreeC, boiling point 174degreeC at 760 mm Hg), it is used as a solvent for hard resins and nitrocellulose.

Contaminant Sources

HPV EPA Chemicals
IARC Carcinogens Group 2B
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-DCP	ChEBI
1,3-Dichloro-1,3-dideoxyglycerol	ChEBI
1,3-Dichloro-2-hydroxypropane	ChEBI
1,3-Dichlorohydrin	ChEBI
1,3-Dichloroisopropanol	ChEBI
1,3-Dichloroisopropyl alcohol	ChEBI
2-Chloro-1-(chloromethyl)ethanol	ChEBI
alpha,gamma-Dichlorohydrin	ChEBI
alpha-Dichlorohydrin	ChEBI
Glycerol 1,3-dichlorohydrin	ChEBI
HOCH(CH2CL)2	ChEBI
Sym-dichloroisopropyl alcohol	ChEBI
Sym-glycerol dichlorohydrin	ChEBI
a,g-Dichlorohydrin	Generator
Α,γ-dichlorohydrin	Generator
a-Dichlorohydrin	Generator
Α-dichlorohydrin	Generator
1,3-Dichloropropan-2-ol	HMDB
1,3-dichloro-2-Propanol	ChEBI

Chemical Formula

C₃H₆Cl₂O

Average Molecular Mass

128.980 g/mol

Monoisotopic Mass

127.980 g/mol

CAS Registry Number

96-23-1

IUPAC Name

1,3-dichloropropan-2-ol

Traditional Name

1,3-dichloro-2-propanol

SMILES

OC(CCl)CCl

InChI Identifier

InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2

InChI Key

DEWLEGDTCGBNGU-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:18917 )
organochlorine compound (CHEBI:18917 )

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	44.9 g/L	ALOGPS
logP	0.71	ALOGPS
logP	0.87	ChemAxon
logS	-0.46	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-3.4	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	2	ChemAxon
Refractivity	26.62 m³·mol⁻¹	ChemAxon
Polarizability	11.17 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	splash10-002b-9100000000-66525e805ceb7f6a7873	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-c9cf52a5543fdd827c20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3900000000-db728a8a8ded11788e07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-9300000000-08ee96a66dd29cd29da0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-c52ad118bac146e3164f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9500000000-392f30c6d9d04cff7a9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-b29b6a6aeb03e1f6d375	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-8d240b3544fd2476254e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1900000000-c636e74f00349ba35db1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9100000000-e72a28aa1a6589e1b76a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-d45aaa42fab4971e8dc5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-c2fa753da65a4bac80a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-c2fa753da65a4bac80a1	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum