3,3'-Dichlorobenzidine - analytical standard , CAS No.91-94-1

CAS: 91-94-1 Cat. No.: D114087 Molecular Weight: 253.13 EC Number: 202-109-0

GRADE & PURITY Analytical standard

Synonyms

3,3'-DICHLOROBENZIDINE|91-94-1|3,3'-Dichlorobiphenyl-4,4'-diamine|Dichlorobenzidine base|o,o'-Dichlorobenzidine|3,3'-Dichlorbenzidin|3,3'-Dichlorobenzidina|3,3'-Dichloro-4,4'-biphenyldiamine|RCRA waste number U073|Benzidine, 3,3'-dichloro-|3,3'-Dichloro-4

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

3, 3'-DICHLOROBENZIDINE | 91-94-1 | 3, 3'-Dichlorobiphenyl-4, 4'-diamine | Dichlorobenzidine base | o, o'-Dichlorobenzidine | 3, 3'-Dichlorbenzidin | 3, 3'-Dichlorobenzidina | 3, 3'-Dichloro-4, 4'-biphenyldiamine | RCRA waste number U073 | Benzidine, 3, 3'-dichloro- | 3, 3'-Dichloro-4

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

FedEx DG Service

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N
• IUPAC Name: 4-(4-amino-3-chlorophenyl)-2-chloroaniline
• InChIKey: HUWXDEQWWKGHRV-UHFFFAOYSA-N
• INCHI: 1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2
• Isomeric SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 253.13
• Reaxy-Rn: 2108022
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2108022&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Benzidines
          • Level6 3,3'-disubstituted benzidines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Benzidines
• Direct Parent: 3,3'-disubstituted benzidines
• Alternative Parents: Polychlorinated biphenyls Aniline and substituted anilines Chlorobenzenes Aryl chlorides Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,3'-disubstituted benzidine - Polychlorinated biphenyl - Chlorinated biphenyl - Aniline or substituted anilines - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Amine - Primary amine - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
• External Descriptors: organochlorine compound - biphenyls - monochlorobenzenes

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 253.120 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 252.022 Da
• Monoisotopic Mass: 252.022 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 213.000
• 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: 1

References

1. Xiao Zhang, Qin Yang, Yunhe Lang, Xia Jiang, Peng Wu.  (2020)  Rationale of 3,3′,5,5′-Tetramethylbenzidine as the Chromogenic Substrate in Colorimetric Analysis.  ANALYTICAL CHEMISTRY,      [PMID:32794705] [10.1021/acs.analchem.0c02149]

2. Saichai Lin, Ning Gan, Jiabin Zhang, Xidong Chen, Yuting Cao, Tianhua Li.  (2015)  A novel reductive graphene oxide-based magnetic molecularly imprinted poly(ethylene-co-vinyl alcohol) polymers for the enrichment and determination of polychlorinated biphenyls in fish samples.  JOURNAL OF MOLECULAR RECOGNITION,  28  (6): (359-368).  [PMID:25736423] [10.1002/jmr.2450]