4-(3-methoxyphenyl)aniline

• ChemBase ID: 18004
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(c2ccc(N)cc2)cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)N
• InChI: InChI=1S/C13H13NO/c1-15-13-4-2-3-11(9-13)10-5-7-12(14)8-6-10/h2-9H,14H2,1H3
• InChIKey: OSWFIVFLDKOXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)aniline
• IUPAC Traditional name: 4-(3-methoxyphenyl)aniline
• Synonyms: 3'-Methoxy-biphenyl-4-ylamine; (3'-methoxybiphenyl-4-yl)amine; 3'-Methoxy-[1,1'-biphenyl]-4-aMine

Database IDs

• CAS Number: 207287-79-4
• MDL Number: MFCD03424684
• PubChem SID: 160981311
• PubChem CID: 2759561

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
• TSCA Listed: false

Product Information

• Purity: 98%