ContaminantDB: p-Nitrobenzoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:08:21 UTC

Update Date

2016-11-09 01:14:43 UTC

Accession Number

CHEM013139

Identification

Common Name

p-Nitrobenzoic acid

Class

Small Molecule

Description

A nitrobenzoic acid having the nitro group at the 4-position.

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Carboxy-4-nitrobenzene	ChEBI
4-Nitrodracylic acid	ChEBI
Nitrodracylic acid	ChEBI
p-Nitrobenzenecarboxylic acid	ChEBI
p-Nitrobenzoic acid	ChEBI
p-Nitrodracylic acid	ChEBI
4-Nitrodracylate	Generator
Nitrodracylate	Generator
p-Nitrobenzenecarboxylate	Generator
p-Nitrobenzoate	Generator
p-Nitrodracylate	Generator
4-Nitrobenzoate	Generator
4-Nitrobenzoic acid, sodium salt	MeSH
Para-nitrobenzoic acid	MeSH
4-Nitrobenzoic acid, silver salt	MeSH

Chemical Formula

C₇H₅NO₄

Average Molecular Mass

167.119 g/mol

Monoisotopic Mass

167.022 g/mol

CAS Registry Number

62-23-7

IUPAC Name

4-nitrobenzoic acid

Traditional Name

P-nitrobenzoic acid

SMILES

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

InChI Identifier

InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

InChI Key

OTLNPYWUJOZPPA-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
Benzoic acid
Nitrobenzene
Nitroaromatic compound
Benzoyl
Organic nitro compound
C-nitro compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

nitrobenzoic acid (CHEBI:262350 )

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	1.27 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.57	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.46	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	40.64 m³·mol⁻¹	ChemAxon
Polarizability	14.41 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01b9-9700000000-735d42515f8472f0e3f1	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 - 15V, Positive	splash10-00di-0900000000-7fac83f4a0b7a1ce56b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-0900000000-46e2b2fee42e70b17d86	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00di-1900000000-39ad8c4708d2476873c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-00di-1900000000-ec042bcd1431c63fcfb2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00di-0900000000-73c5ed48e4ca39331675	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00di-0900000000-8adc8fd79390dc4e1f81	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-00di-0900000000-b3036c90baf6d5a99e7f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00di-0900000000-04a7ba464d69da08ba07	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00di-0900000000-bef77d2adcdfb942f5ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00di-0900000000-313a77739a149741cd69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-e3af881dd2837644c1d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0900000000-974451c12e508b7fb364	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-1900000000-60bf473997d3d30ac596	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-2d8e74aeab2a7d1d021b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-b41a32ae23de06107acb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-4900000000-7563a707eba8e8dd9943	Spectrum