ChemFOnt: Showing chemical card for 4-nitrophenolate (CFc000043039)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:53 UTC

Chemfont ID

CFc000043039

Molecule Identification

Common Name

4-nitrophenolate

Definition

4-nitrophenolate, also known as P-Nitrophenolic acid anion or 4-Nitrobenzen-1-olic acid, is classified as a member of the Nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. 4-nitrophenolate is considered to be slightly soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxynitrobenzene	ChEBI
Niphen	ChEBI
p-Hydroxynitrobenzene	ChEBI
p-Nitrophenol	ChEBI
Paranitrophenol	ChEBI
PNP	ChEBI
Mononitrophenol	HMDB
1-Hydroxy-4-nitrobenzene	HMDB
4-Nitrophenol, (18)O-labeled CPD	HMDB
4-Nitrophenol, 1-(13)C-labeled CPD	HMDB
4-Nitrophenol, manganese (2+) salt	HMDB
4-Nitrophenol, silver(2+) salt	HMDB
4-Nitrophenol, sodium salt, (2:1), dihydrate	HMDB
4-Nitrophenol, tin (4+) salt	HMDB
4-Nitrophenol, 2,6-(13)C2-labeled CPD	HMDB
4-Nitrophenol, 2-(14)C-labeled CPD	HMDB
4-Nitrophenol, copper(1+) salt	HMDB
4-Nitrophenol, potassium salt	HMDB
4-Nitrophenol, tin (2+) salt	HMDB
4-Nitrophenol, 14C-labeled CPD	HMDB
4-Nitrophenol, ammonium salt	HMDB
4-Nitrophenol, ion(1-)	HMDB
4-Nitrophenol, ion(1-) hydride	HMDB
4-Nitrophenol, sodium salt	HMDB
4-Nitrophenol, 2,6-(14)C2-labeled CPD	HMDB
4-Nitrophenol, aluminum salt	HMDB
4-Nitrophenol, cesium salt	HMDB
4-Nitrophenol, iron(3+) salt	HMDB
4-Nitrophenol, lithium salt	HMDB
4-Nitrophenol, manganese salt	HMDB
4-Nitrophenol, zinc salt	HMDB
4-Hydroxy-1-nitrobenzene	HMDB
4-Nitrophenolate	HMDB
4-Nitrophenol	HMDB

Chemical Formula

C₆H₅NO₃

Average Molecular Weight

139.1088

Monoisotopic Molecular Weight

139.026943031

IUPAC Name

4-nitrophenol

Traditional Name

P-nitrophenol

CAS Registry Number

100-02-7

SMILES

OC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

InChI Key

BTJIUGUIPKRLHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Nitrophenol
Nitrobenzene
Nitroaromatic compound
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

mononitrophenol (CHEBI:16836 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062627)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.6 g/L	ALOGPS
logP	1.93	ALOGPS
logP	1.61	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	7.07	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.36 m³·mol⁻¹	ChemAxon
Polarizability	12.22 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon