4-(2-methoxyphenyl)aniline

• ChemBase ID: 31166
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(c2ccc(N)cc2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(cc1)N
• InChI: InChI=1S/C13H13NO/c1-15-13-5-3-2-4-12(13)10-6-8-11(14)9-7-10/h2-9H,14H2,1H3
• InChIKey: VPUUSIRSYXBBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)aniline
• IUPAC Traditional name: 4-(2-methoxyphenyl)aniline
• Synonyms: 2'-Methoxy-biphenyl-4-ylamine; (2'-methoxybiphenyl-4-yl)amine

Database IDs

• CAS Number: 263901-48-0
• MDL Number: MFCD03424683
• PubChem SID: 160994473
• PubChem CID: 2759559

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

Physical Property

• Boiling Point: 312°C
• Density: 1.1

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false