4-(4-chlorophenyl)aniline

• ChemBase ID: 71246
• Molecular Formular: C12H10ClN
• Molecular Mass: 203.6675
• Monoisotopic Mass: 203.05017701
• SMILES: c1(c2ccc(N)cc2)ccc(cc1)Cl
• Canonical SMILES: Nc1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,14H2
• InChIKey: OREQWMWYRYXCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)aniline
• IUPAC Traditional name: 4-amino-4'-chlorodiphenyl
• Synonyms: 4-Amino-4'-chlorobiphenyl; 4'-Chloro-[1,1'-biphenyl]-4-amine

Database IDs

• CAS Number: 135-68-2
• MDL Number: MFCD00477989
• PubChem SID: 162036836
• PubChem CID: 8675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3836968
• LogD (pH = 7.4): 3.3954382
• Log P: 3.3955898
• Molar Refractivity: 60.6994 cm^3
• Polarizability: 24.326838 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant

Product Information

• Purity: 95+%; 97%