4-(3-methoxyphenyl)aniline hydrochloride

• ChemBase ID: 91659
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: Nc1ccc(cc1)c1cccc(c1)OC.Cl
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)N.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-15-13-4-2-3-11(9-13)10-5-7-12(14)8-6-10;/h2-9H,14H2,1H3;1H
• InChIKey: SGAJACPAPPJAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)aniline hydrochloride
• IUPAC Traditional name: 4-(3-methoxyphenyl)aniline hydrochloride
• Synonyms: 4-(3-Methoxyphenyl)aniline hydrochloride; 3'-Methoxy-[1,1'-biphenyl]-4-amine hydrochloride

Database IDs

• CAS Number: 207287-79-4
• MDL Number: MFCD07772428
• PubChem SID: 162078358
• PubChem CID: 44119727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6174731
• LogD (pH = 7.4): 2.6336637
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.024685 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant