ContaminantDB: 4-CHLORO-3-NITROBENZOIC ACID

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:40:03 UTC

Update Date

2016-11-09 01:23:03 UTC

Accession Number

CHEM044082

Identification

Common Name

4-CHLORO-3-NITROBENZOIC ACID

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
4-CHLORO-3-nitrobenzoate	Generator
Para-chloro-meta-nitrobenzoate	MeSH

Chemical Formula

C₇H₄ClNO₄

Average Molecular Mass

201.560 g/mol

Monoisotopic Mass

200.983 g/mol

CAS Registry Number

96-99-1

IUPAC Name

4-chloro-3-nitrobenzoic acid

Traditional Name

4-chloro-3-nitrobenzoic acid

SMILES

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

InChI Identifier

InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)

InChI Key

DFXQXFGFOLXAPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Nitrobenzoic acids and derivatives

Alternative Parents

Substituents

Nitrobenzoate
Halobenzoic acid
4-halobenzoic acid
Halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Benzoic acid
Nitrobenzene
Nitroaromatic compound
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Organic nitro compound
C-nitro compound
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organohalogen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.22 g/L	ALOGPS
logP	2.03	ALOGPS
logP	2.17	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.44 m³·mol⁻¹	ChemAxon
Polarizability	16.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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-0090000000-0bb628acfa4d9258c5a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0290000000-30f4ce9dc530bbd54404	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9500000000-d63eeca37414308b1c26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-3ee529f7a5b174d3a44b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-999e5833dba54b1f19b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-443f69f532d527321e20	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

Not Available

PubChem Compound ID

7320

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-CHLORO-3-NITROBENZOIC ACID (CHEM044082)

Structure for CHEM044082: 4-CHLORO-3-NITROBENZOIC ACID