ContaminantDB: Benzoyl chloride, 4-chloro-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:08:34 UTC

Update Date

2016-11-09 01:14:02 UTC

Accession Number

CHEM009645

Identification

Common Name

Benzoyl chloride, 4-chloro-

Class

Small Molecule

Description

An acyl chloride consisting of benzoyl chloride having a chloro substituent in the para-position.

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
p-Chlorobenzoyl chloride	ChEBI
Para-chlorobenzoyl chloride	ChEBI

Chemical Formula

C₇H₄Cl₂O

Average Molecular Mass

175.010 g/mol

Monoisotopic Mass

173.964 g/mol

CAS Registry Number

122-01-0

IUPAC Name

4-chlorobenzoyl chloride

Traditional Name

4-chlorobenzoyl chloride

SMILES

ClC(=O)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H

InChI Key

RKIDDEGICSMIJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

4-halobenzoic acids and derivatives

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
Benzoyl
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Acyl halide
Acyl chloride
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:60716 )
acyl chloride (CHEBI:60716 )

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	0.079 g/L	ALOGPS
logP	2.62	ALOGPS
logP	2.77	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-9	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	41.98 m³·mol⁻¹	ChemAxon
Polarizability	15.43 Å³	ChemAxon
Number of Rings	1	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	splash10-00di-0900000000-6083da79f0258ae182ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-6083da79f0258ae182ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-1900000000-6138d499367469df0c6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-cfdda5f6518c854a4b51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-cfdda5f6518c854a4b51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0900000000-3447e9fd1b00c063db1f	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

60716

PubChem Compound ID

8501

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=13704282

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=7120066

Benzoyl chloride, 4-chloro- (CHEM009645)

Structure for CHEM009645: Benzoyl chloride, 4-chloro-