4-(2-methoxyphenyl)aniline hydrochloride

• ChemBase ID: 19393
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: c1(c2ccc(N)cc2)c(OC)cccc1.Cl
• Canonical SMILES: COc1ccccc1c1ccc(cc1)N.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-15-13-5-3-2-4-12(13)10-6-8-11(14)9-7-10;/h2-9H,14H2,1H3;1H
• InChIKey: BGCLWXKDAGQQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)aniline hydrochloride
• IUPAC Traditional name: 4-(2-methoxyphenyl)aniline hydrochloride
• Synonyms: 4-(2-Methoxyphenyl)aniline hydrochloride; 2'-Methoxy-[1,1'-biphenyl]-4-amine hydrochloride; 2'-Methoxy[1,1'-biphenyl]-4-amine hydrochloride

Database IDs

• CAS Number: 824414-16-6
• MDL Number: MFCD05861440
• PubChem SID: 160982700
• PubChem CID: 44119726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6220946
• LogD (pH = 7.4): 2.6337237
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.02748 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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