2-(4-chlorophenyl)aniline hydrochloride

• ChemBase ID: 91565
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: Nc1c(cccc1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccccc1N.Cl
• InChI: InChI=1S/C12H10ClN.ClH/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14;/h1-8H,14H2;1H
• InChIKey: XTPNZZLTBCGHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)aniline hydrochloride
• IUPAC Traditional name: 2-(4-chlorophenyl)aniline hydrochloride
• Synonyms: 4'-Chloro-[1,1'-biphenyl]-2-amine hydrochloride; 2-Amino-4'-chlorobiphenyl hydrochloride

Database IDs

• CAS Number: 1204-44-0
• MDL Number: MFCD05861441
• PubChem SID: 162078264
• PubChem CID: 44119718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3880389
• LogD (pH = 7.4): 3.395494
• Log P: 3.3955898
• Molar Refractivity: 60.6994 cm^3
• Polarizability: 24.330673 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful