N,N'-Diphenylbenzidine - ≥98% , CAS No.531-91-9

CAS: 531-91-9 Cat. No.: D113484 Molecular Weight: 336.43 Beilstein Registry Number: 2220993 EC Number: 208-521-7

GRADE & PURITY ≥98%

Synonyms

SCHEMBL67901 | UNII-8IO8V406YP | AM62656 | N,N'-diphenyl-[1,1'-biphenyl]-4,4'-diamine | N,N'-diphenyl[1,1'-biphenyl]-4,4'-diamine | N,N'-Diphenylbenzidine | FT-0629581 | MFCD00003016 | N,N inverted exclamation mark -Diphenylbenzidine | N4,N4'-DIPHENYL-(1,

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL67901 | UNII-8IO8V406YP | AM62656 | N, N'-diphenyl-[1, 1'-biphenyl]-4, 4'-diamine | N, N'-diphenyl[1, 1'-biphenyl]-4, 4'-diamine | N, N'-Diphenylbenzidine | FT-0629581 | MFCD00003016 | N, N inverted exclamation mark -Diphenylbenzidine | N4, N4'-DIPHENYL-(1,

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754273
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754273
• Canonical Smiles: C1=CC=C(C=C1)NC2=CC=C(C=C2)C3=CC=C(C=C3)NC4=CC=CC=C4
• IUPAC Name: 4-(4-anilinophenyl)-N-phenylaniline
• InChIKey: FDRNXKXKFNHNCA-UHFFFAOYSA-N
• INCHI: 1S/C24H20N2/c1-3-7-21(8-4-1)25-23-15-11-19(12-16-23)20-13-17-24(18-14-20)26-22-9-5-2-6-10-22/h1-18,25-26H
• Isomeric SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)C3=CC=C(C=C3)NC4=CC=CC=C4
• WGK Germany: 3
• Molecular Weight: 336.43
• Beilstein: 2220993
• Reaxy-Rn: 2220993
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2220993&ln=

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: Biphenyls and derivatives
• Alternative Parents: Aniline and substituted anilines Secondary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Aniline or substituted anilines - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: Insoluble in water, Acetic acid, Sulfuric acid & hot THF.
• Sensitivity: Light sensitive.
• Melt Point(°C): 246-250°C
• Molecular Weight: 336.400 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 336.163 Da
• Monoisotopic Mass: 336.163 Da
• Topological Polar Surface Area: 24.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 343.000
• 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