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

• ChemBase ID: 34312
• Molecular Formular: C12H10Cl2N2
• Molecular Mass: 253.1272
• Monoisotopic Mass: 252.02210369
• SMILES: c1(c(ccc(c1)N)c1ccc(cc1Cl)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N
• InChI: InChI=1S/C12H10Cl2N2/c13-11-5-7(15)1-3-9(11)10-4-2-8(16)6-12(10)14/h1-6H,15-16H2
• InChIKey: XKXPBJBODVHDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-2-chlorophenyl)-3-chloroaniline
• IUPAC Traditional name: 2,2'-dichlorobenzidine
• Synonyms: 2,2'-Dichloro-1,1'-biphenyl-4,4'-diamine; 2,2'-dichloro[1,1'-biphenyl]-4,4'-diamine

Database IDs

• CAS Number: 84-68-4
• MDL Number: MFCD00209459
• PubChem SID: 160997619
• PubChem CID: 66538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1645646
• LogD (pH = 7.4): 3.170631
• Log P: 3.1707087
• Molar Refractivity: 70.2046 cm^3
• Polarizability: 27.28787 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false