2-(3-chlorophenyl)aniline hydrochloride

• ChemBase ID: 91564
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: Nc1c(cccc1)c1cccc(c1)Cl.Cl
• Canonical SMILES: Clc1cccc(c1)c1ccccc1N.Cl
• InChI: InChI=1S/C12H10ClN.ClH/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14;/h1-8H,14H2;1H
• InChIKey: UQCGTXAYDWIIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)aniline hydrochloride
• IUPAC Traditional name: 2-(3-chlorophenyl)aniline hydrochloride
• Synonyms: 3'-Chloro-[1,1-biphenyl]-2-amine hydrochloride

Database IDs

• MDL Number: MFCD06739421
• PubChem SID: 162078263
• PubChem CID: 44119717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3886044
• LogD (pH = 7.4): 3.3955011
• Log P: 3.3955898
• Molar Refractivity: 60.6994 cm^3
• Polarizability: 24.332388 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant