ContaminantDB: Benzoic acid, 2,3,4,5-tetrachloro-6-cyano-, methyl ester, reaction products with p-phenylenediamine and sodium methoxide

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:59:41 UTC

Update Date

2016-11-09 01:13:56 UTC

Accession Number

CHEM009184

Identification

Common Name

Benzoic acid, 2,3,4,5-tetrachloro-6-cyano-, methyl ester, reaction products with p-phenylenediamine and sodium methoxide

Class

Small Molecule

Description

A phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-Benzenediamine	ChEBI
1,4-Diaminobenzene	ChEBI
4-Aminoaniline	ChEBI
4-Phenylenediamine	ChEBI
p-Diaminobenzene	ChEBI
p-Phenylenediamine	ChEBI
p-Phenylenediamine base	ChEBI
Para-phenylenediamine	ChEBI
Paraphenylene-diamine	ChEBI
PPD	ChEBI
PPDA	ChEBI
1,4-Phenyldiamine	MeSH
1,4-Phenylenediamine	MeSH
4-Phenylenediamine bromide, ion(1+)	MeSH
4-Phenylenediamine dihydrochloride	MeSH
4-Phenylenediamine diperchlorate	MeSH
4-Phenylenediamine ion (1+)	MeSH
4-Phenylenediamine monohydrobromide	MeSH
4-Phenylenediamine monohydrochloride	MeSH
4-Phenylenediamine monohydroiodide	MeSH
4-Phenylenediamine monooxalate	MeSH
4-Phenylenediamine monoperchlorate	MeSH
4-Phenylenediamine monosulfate	MeSH
4-Phenylenediamine sulfate	MeSH
Ursol-D	MeSH
Black henna	MeSH
Paraphenylenediamine	MeSH

Chemical Formula

C₆H₈N₂

Average Molecular Mass

108.144 g/mol

Monoisotopic Mass

108.069 g/mol

CAS Registry Number

106276-80-6

IUPAC Name

benzene-1,4-diamine

Traditional Name

p-phenylenediamine

SMILES

NC1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

InChI Key

CBCKQZAAMUWICA-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
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenylenediamine (CHEBI:51403 )
a small molecule (CPD-10835 )

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	75.8 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	0.32	ChemAxon
logS	-0.15	ALOGPS
pKa (Strongest Basic)	6.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	35.46 m³·mol⁻¹	ChemAxon
Polarizability	11.72 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	splash10-0a4i-3900000000-61081929d919d712e335	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-9000000000-34661e2d00632dd3d051	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-2900000000-ac88e1845d9bf63df052	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 105V, Positive	splash10-052f-9300000000-507544e80b10aab33534	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-05mo-9300000000-21ac15e6aeee18f1222c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-014l-9200000000-a703ee189bc526ca921d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 180V, Positive	splash10-014i-9100000000-06e266af4900a62680ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-052f-9400000000-7219f4ee8ca59ed3ecc9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-9000000000-1d60caf090423cc1094f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-052f-9600000000-12dcc6e2ac4da25c3ebf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0a4l-6900000000-b333335a7099f9a8b5f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-0900000000-2c9680b8af4e12a2acfa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0a4i-0900000000-e44a8b42a4a6fca2f034	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 65V, Positive	splash10-0006-9000000000-772244a291b18534be3c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0006-9000000000-4fc045d75a788d609c72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-c85293167c3205295bd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-a313caa7a5892d95b415	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-9000000000-b84951cb869463c57c01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-7f020be8fb005e0dfc4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-7f020be8fb005e0dfc4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-2d74ca8488bb9547e780	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9800000000-e3b4bf12745fc30aecd9	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum