3-(4-chlorophenyl)aniline hydrochloride

• ChemBase ID: 91567
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: Nc1cccc(c1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1cccc(c1)N.Cl
• InChI: InChI=1S/C12H10ClN.ClH/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10;/h1-8H,14H2;1H
• InChIKey: PJYZPIWBWVWHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1172831-13-8
• MDL Number: MFCD08445547
• PubChem SID: 162078266
• PubChem CID: 44119719

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
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%