3-(4-chlorophenyl)aniline

• ChemBase ID: 310418
• Molecular Formular: C12H10ClN
• Molecular Mass: 203.6675
• Monoisotopic Mass: 203.05017701
• SMILES: c1(c2ccc(cc2)Cl)cc(N)ccc1
• Canonical SMILES: Clc1ccc(cc1)c1cccc(c1)N
• InChI: InChI=1S/C12H10ClN/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-8H,14H2
• InChIKey: VUCKHKAVIGEKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)aniline
• IUPAC Traditional name: 3-(4-chlorophenyl)aniline
• Synonyms: (4'-chlorobiphenyl-3-yl)amine

Database IDs

• CAS Number: 56970-11-7
• MDL Number: MFCD03424676

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3819892
• LogD (pH = 7.4): 3.395416
• Log P: 3.3955898
• Molar Refractivity: 60.6994 cm^3
• Polarizability: 24.331211 Å^3
• Polar Surface Area: 26.02 Å^2