4-(4-amino-3-chlorophenyl)-2-chloroaniline

• ChemBase ID: 58687
• Molecular Formular: C12H10Cl2N2
• Molecular Mass: 253.1272
• Monoisotopic Mass: 252.02210369
• SMILES: c1(cc(ccc1N)c1cc(c(cc1)N)Cl)Cl
• Canonical SMILES: Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N
• InChI: 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
• InChIKey: HUWXDEQWWKGHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-3-chlorophenyl)-2-chloroaniline
• IUPAC Traditional name: 3,3'-dichlorobenzidine
• Synonyms: 3,3'-Dichlorobiphenyl-4,4'-diamine; (1,1-Biphenyl)-4,4-Diamine,3,3-dichloro; 3,3-dichloro-4,4-biphenyldiamine; 3,3'-Dichlorobenzidine

Database IDs

• CAS Number: 91-94-1
• MDL Number: MFCD00043917
• PubChem SID: 162063450
• PubChem CID: 7070
• CHEMBL: 314470
• Chemspider ID: 6803
• KEGG ID: C19225
• Wikipedia Title: 3,3'-Dichlorobenzidine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1694922
• LogD (pH = 7.4): 3.1706934
• Log P: 3.1707087
• Molar Refractivity: 70.2046 cm^3
• Polarizability: 27.273998 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Gray or purple crystalline solid
• Melting Point: 132-133 °C
• Boiling Point: 402°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false