ChemFOnt: Showing chemical card for Diphenylamine (CFc000013674)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:07 UTC

Chemfont ID

CFc000013674

Molecule Identification

Common Name

Diphenylamine

Definition

Diphenylamine is found in coriander. Diphenylamine is used for control of superficial scald in stored apples Diphenylamine is the organic compound with the formula (C6H5)2NH. It is a colourless solid, but samples are often yellow due to oxidized impurities. It is a weak base, with a KB of 10 14. With strong acids, it forms the water soluble salt

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Phenylamino)benzene	ChEBI
Anilinobenzene	ChEBI
C6H5-NH-C6H5	ChEBI
DPA	ChEBI
N,N-Diphenylamine	ChEBI
N-Phenylbenzenamine	ChEBI
(phenylamino)-Benzene	HMDB
2-Biphenylyl-N-pyridyl-acetamide	HMDB
2-Biphenylyl-N-pyridylacetamide	HMDB
anilino-Benzene	HMDB
Benzenamine, N-phenyl-, styrenated	HMDB
Big dipper	HMDB
Deccoscald 282	HMDB
DFA	HMDB
Difenylamin	HMDB
Diphenpyramide	HMDB
Diphenyl-amine	HMDB
Diphenylamine indicator	HMDB
Diphenylamine, acs	HMDB
Diphenylamine, reaction product with 2,2,4-trimethylpentene	HMDB
N-Fenylanilin	HMDB
N-Phenyl-aniline	HMDB
N-Phenyl-benzenamine	HMDB
N-Phenylbenzenamine, 9ci	HMDB
N-Phenylbenzenamine, styrenated	HMDB
N-Phenylbenzeneamine	HMDB
Naugalube 428l	HMDB
no Scald	HMDB
no Scald dpa 283	HMDB
NO-Scald	HMDB
NO-Scald dpa 283	HMDB
Phenylaniline	HMDB
Poly(diphenylamine)	HMDB
Pyridyl-biphenylyl-acetamide	HMDB
Scaldip	HMDB
Shield dpa	HMDB
Styrenated diphenylamine	HMDB
Styrene, reaction product with diphenylamine	HMDB

Chemical Formula

C₁₂H₁₁N

Average Molecular Weight

169.2224

Monoisotopic Molecular Weight

169.089149357

IUPAC Name

N-phenylaniline

Traditional Name

diphenylamine

CAS Registry Number

122-39-4

SMILES

N(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H

InChI Key

DMBHHRLKUKUOEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

secondary amino compound (CHEBI:4640 )
aromatic amine (CHEBI:4640 )
bridged diphenyl fungicide (CHEBI:4640 )
a small molecule (CPD-9937 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032562)
Cell membrane (HMDB: HMDB0032562)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032562)

Source

Endogenous

Endogenous (HMDB: HMDB0032562)

Plant

Plant (HMDB: HMDB0032562)

Exogenous

Food

Food (HMDB: HMDB0032562)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Herb

Coriander (FooDB: FOOD00061)

Fruit

Citrus

Lemon (FooDB: FOOD00054)

Tea

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Synthetic

Synthetic (HMDB: HMDB0032562)

Exogenous (HMDB: HMDB0032562)

Process

Not Available

Role

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	3.34	ALOGPS
logP	3.41	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.54 m³·mol⁻¹	ChemAxon
Polarizability	19.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon