4-(3-chlorophenyl)aniline

• ChemBase ID: 91568
• Molecular Formular: C12H10ClN
• Molecular Mass: 203.6675
• Monoisotopic Mass: 203.05017701
• SMILES: Nc1ccc(cc1)c1cccc(c1)Cl
• Canonical SMILES: Nc1ccc(cc1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H10ClN/c13-11-3-1-2-10(8-11)9-4-6-12(14)7-5-9/h1-8H,14H2
• InChIKey: PJRIDSFGNYBNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)aniline
• IUPAC Traditional name: 4-(3-chlorophenyl)aniline
• Synonyms: 3'-Chloro-[1,1'-biphenyl]-4-amine; (3'-chlorobiphenyl-4-yl)amine

Database IDs

• CAS Number: 5748-36-7
• MDL Number: MFCD03424689
• PubChem SID: 162078267
• PubChem CID: 2757427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3845863
• LogD (pH = 7.4): 3.3954496
• Log P: 3.3955898
• Molar Refractivity: 60.6994 cm^3
• Polarizability: 24.329075 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant