4-(3-methylphenyl)aniline hydrochloride

• ChemBase ID: 91691
• Molecular Formular: C13H14ClN
• Molecular Mass: 219.70996
• Monoisotopic Mass: 219.08147713
• SMILES: Nc1ccc(cc1)c1cccc(c1)C.Cl
• Canonical SMILES: Nc1ccc(cc1)c1cccc(c1)C.Cl
• InChI: InChI=1S/C13H13N.ClH/c1-10-3-2-4-12(9-10)11-5-7-13(14)8-6-11;/h2-9H,14H2,1H3;1H
• InChIKey: BNPPSOPKFLDRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 811842-51-0
• MDL Number: MFCD06739431
• PubChem SID: 162078390
• PubChem CID: 2759824

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.278721
• LogD (pH = 7.4): 3.304626
• Log P: 3.3049667
• Molar Refractivity: 60.9358 cm^3
• Polarizability: 24.3557 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+%