Benzidine dihydrochloride - AR, ≥99% , CAS No.531-85-1

CAS: 531-85-1 Cat. No.: B108447 Formula: C₁₂H₁₂N₂·2HCl Molecular Weight: 257.16 Beilstein Registry Number: 3914846 EC Number: 208-519-6 PubChem CID: 10754

GRADE & PURITY AR, ≥99%

Synonyms

[1,1'-Biphenyl]-4,4'-diamine, dihydrochloride | NCGC00260133-01 | W-204227 | Dihidrocloruro de benzidina | Benzidine dihydrochloride, for experimental carcinogenesis, >=99.0% | Benzidine.2HCl | Q26841199 | NSC 3500 | Dihidrocloruro de benzidina [Spanish]

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice,FedEx DG Service

Overview

Benzidine dihydrochloride is a biaryl tumor promoter compound described in the induction of carcinogenesis in model organisms.
Benzidine (4,4′-Diaminobiphenyl) is an environmental genotoxin that posses increased risks of cancer to exposed people. Benzidine may be used as a reference material in procedures that analyze for benzidine. Benzidine can be used in studies on its mechanisms of genotoxicity.

Specifications

Synonyms

[1,1'-Biphenyl]-4,4'-diamine, dihydrochloride | NCGC00260133-01 | W-204227 | Dihidrocloruro de benzidina | Benzidine dihydrochloride, for experimental carcinogenesis, >=99.0% | Benzidine.2HCl | Q26841199 | NSC 3500 | Dihidrocloruro de benzidina [Spanish]

Specifications & Purity

AR, ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice,FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

AR

Purity

≥99%

Names and Identifiers

Pubchem Sid

488181180

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181180

Canonical Smiles

C1=CC(=CC=C1C2=CC=C(C=C2)N)N.Cl.Cl

IUPAC Name

4-(4-aminophenyl)aniline;dihydrochloride

InChIKey

RUAXWVDEYJEWRY-UHFFFAOYSA-N

INCHI

1S/C12H12N2.2ClH/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;;/h1-8H,13-14H2;2*1H

Isomeric SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)N)N.Cl.Cl

WGK Germany

3

RTECS

DD0600000

PubChem CID

10754

Molecular Weight

257.16

Beilstein

3914846

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzidines
• Alternative Parents: Aniline and substituted anilines Primary amines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzidine - Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water, ethanol, and 0.2N HCl (50 mg/ml).
• Sensitivity: Light sensitive.
• Refractive Index: 1.67
• Melt Point(°C): >300°C
• Molecular Weight: 257.160 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 256.053 Da
• Monoisotopic Mass: 256.053 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 145.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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