4-(3-chlorophenyl)aniline hydrochloride

• ChemBase ID: 290949
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: Nc1ccc(c2cccc(Cl)c2)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C12H10ClN.ClH/c13-11-3-1-2-10(8-11)9-4-6-12(14)7-5-9;/h1-8H,14H2;1H
• InChIKey: WWGPJDCVGOVAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 811842-60-1
• PubChem SID: 180676480
• PubChem CID: 2757426

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

Product Information

• Purity: 95+%