4-(4-methoxyphenyl)aniline hydrochloride

• ChemBase ID: 91576
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: Nc1ccc(cc1)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1)N.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10;/h2-9H,14H2,1H3;1H
• InChIKey: UJPYPOQXKPUALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13219-33-5
• MDL Number: MFCD08445549
• PubChem SID: 162078275
• PubChem CID: 44119728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6159253
• LogD (pH = 7.4): 2.6336434
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.021698 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant