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

CAS: 91-94-1 Cat. No.: D114087 Formule: C₁₂H₁₀Cl₂N₂ Poids moléculaire: 253.13 Numéro CE: 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

Synonymes

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

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Grade

Étalon d'analyse

Noms et identifiants

Pubchem Sid

528757820

Sourires canoniques

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

Isomères SMILES

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

Numéro ONU

2811

Groupe d'emballage

I

Poids moléculaire

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
    • Classe Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Benzidines
          • Level6 3,3'-disubstituted benzidines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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