3-(3-methylphenyl)aniline hydrochloride

• ChemBase ID: 55406
• Molecular Formular: C13H14ClN
• Molecular Mass: 219.70996
• Monoisotopic Mass: 219.08147713
• SMILES: c1(cc(ccc1)N)c1cc(ccc1)C.Cl
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)N.Cl
• InChI: InChI=1S/C13H13N.ClH/c1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12;/h2-9H,14H2,1H3;1H
• InChIKey: ZITYSZFWSXTYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400749-90-8
• MDL Number: MFCD06739422
• PubChem SID: 162060169
• PubChem CID: 2759817

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2754097
• LogD (pH = 7.4): 3.3045816
• Log P: 3.3049667
• Molar Refractivity: 60.9358 cm^3
• Polarizability: 24.359869 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%