3-(2-methoxyphenyl)aniline hydrochloride

• ChemBase ID: 91657
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: Nc1cccc(c1)c1ccccc1OC.Cl
• Canonical SMILES: COc1ccccc1c1cccc(c1)N.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10;/h2-9H,14H2,1H3;1H
• InChIKey: FHFFNNZYOZAIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)aniline hydrochloride
• IUPAC Traditional name: 3-(2-methoxyphenyl)aniline hydrochloride
• Synonyms: 3-(2-Methoxyphenyl)aniline hydrochloride; 2'-Methoxy-[1,1'-biphenyl]-3-amine hydrochloride

Database IDs

• CAS Number: 96923-01-2
• MDL Number: MFCD06739423
• PubChem SID: 162078356
• PubChem CID: 2759565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.617087
• LogD (pH = 7.4): 2.6336584
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.031525 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant