ContaminantDB: 4-Chlorobenzoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:51:26 UTC

Update Date

2016-10-28 10:04:14 UTC

Accession Number

CHEM017006

Identification

Common Name

4-Chlorobenzoic acid

Class

Small Molecule

Description

A monochlorobenzoic acid carrying a chloro substituent at position 4.

Contaminant Sources

STOFF IDENT Compounds
Suspected Compounds - Waste Water
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-CHLORO-benzoIC ACID	ChEBI
p-Chlorbenzoic acid	ChEBI
p-Chlorobenzoic acid	ChEBI
4-CHLORO-benzoate	Generator
p-Chlorbenzoate	Generator
p-Chlorobenzoate	Generator
4-Chlorobenzoate	Generator
4-Chlorobenzoic acid, mercury(+2)(2:1) salt	MeSH
4-Chlorobenzoic acid, sodium salt	MeSH
Para-chlorobenzoic acid	MeSH
4-Chlorobenzoic acid, sodium salt, 11C-labeled	MeSH
4-Chlorobenzoic acid, calcium(2:1) salt	MeSH
4-Chlorobenzoic acid, mercury(+1) salt	MeSH
4-Chlorobenzoic acid	KEGG

Chemical Formula

C₇H₅ClO₂

Average Molecular Mass

156.566 g/mol

Monoisotopic Mass

155.998 g/mol

CAS Registry Number

74-11-3

IUPAC Name

4-chlorobenzoic acid

Traditional Name

4-chlorobenzoic acid

SMILES

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

InChI Identifier

InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

InChI Key

XRHGYUZYPHTUJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Halobenzoic acids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzoic acid (CHEBI:30747 )

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	1.1 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.23	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.12 m³·mol⁻¹	ChemAxon
Polarizability	14.26 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-06ri-3900000000-6cb8a1e870e9cbb239fd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0bti-4900000000-77e4728242ff5dcde92a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4r-1900000000-8a1d52e9becc013212f2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-3900000000-b2d76df9fcf306608aa4	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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-0900000000-809f995c3958ed948436	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-f764c8de8a004541cd1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-2900000000-fcefbb15e968ad589407	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00kr-9400000000-5d65f2685ec93502e88f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-9100000000-49976959905bd57ad60a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-03di-0900000000-149c824ee04794ba89a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-03di-0900000000-379fa58bf8cf2e0f3cab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-03di-0900000000-e633efc625d38c369248	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-03di-0900000000-758ca5e2ecef5c4f8291	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-03di-0900000000-5d449324bbd5b43dd4b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-03di-0900000000-da316b09768d540717fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-2f2d462c574ebcf072e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ik9-0900000000-7a5cd5d3a15fa2e50f52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1900000000-2a4b44c58bb7755591bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-0900000000-c6261d85395a9edaf71e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-40752252eae38c8141e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01q9-9500000000-431f22c88d7c6a2eaeb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-3e1b561e5801f10b30fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-ea670a59103d45f2fb08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-2900000000-d0f5d496a96c84f1cca2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-e36390f878921943e2f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-d5629347674218f24e25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-1900000000-2422828aa8ec99381751	Spectrum