ContaminantDB: 4,4'-Dichlorobenzophenone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:36:20 UTC

Update Date

2026-08-19 03:17:16 UTC

Accession Number

CHEM008038

Identification

Common Name

4,4'-Dichlorobenzophenone

Class

Small Molecule

Description

4,4'-Dichlorobenzophenone is an organic compound with the formula C13H8Cl2O and an average molecular weight of 251.11 g/mol. 4,4'-Dichlorobenzophenone belongs to the benzophenones, a subclass of benzene and substituted derivatives within the organic compounds. In industrial contexts, the compound serves as a degradant or impurity. It has been identified in 15 recorded sources. Within electrical and electronic equipment, it is found in antennas, coils, communication cables or conductors, discharge lamps, and conductors or conductive bodies characterised by the conductive materials, among seven other items. Additionally, it has been detected in drinking water and water supply, specifically within drinking water. In the category of food, food processing and cookware, it is associated with fermentation processes for beer. It is also found in household cleaning and consumer products, specifically in bleaching agents. The recorded exposure route for this compound is oral.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DBP	Kegg
4,4'-Dichlorobenzophenone	MeSH

Chemical Formula

C₁₃H₈Cl₂O

Average Molecular Mass

251.110 g/mol

Monoisotopic Mass

249.995 g/mol

CAS Registry Number

90-98-2

IUPAC Name

bis(4-chlorophenyl)methanone

Traditional Name

4,4'-dichlorobenzophenone

SMILES

ClC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H

InChI Key

OKISUZLXOYGIFP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Benzoyl
Aryl ketone
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Ketone
Organooxygen compound
Organochloride
Organohalogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:27519 )
chlorobenzophenone (CHEBI:27519 )

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	0.0017 g/L	ALOGPS
logP	4.36	ALOGPS
logP	4.64	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-7.5	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	2	ChemAxon
Refractivity	66.24 m³·mol⁻¹	ChemAxon
Polarizability	25.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0udi-0090000000-1bec640de1bd1886f12b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-1bec640de1bd1886f12b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0190000000-9cb0fcdecd69ca38d38c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-76787b6b62b6a50da039	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-76787b6b62b6a50da039	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0290000000-498802b2e8d357bf5275	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

4,4'-Dichlorobenzophenone

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

7034

Kegg Compound ID

C06643

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4,4'-Dichlorobenzophenone (CHEM008038)

Structure for CHEM008038: 4,4'-Dichlorobenzophenone