3-(2-methoxyphenyl)aniline

• ChemBase ID: 17899
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(c2cc(ccc2)N)c(cccc1)OC
• Canonical SMILES: COc1ccccc1c1cccc(c1)N
• InChI: InChI=1S/C13H13NO/c1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-9H,14H2,1H3
• InChIKey: STGKTIFPGDMGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)aniline
• IUPAC Traditional name: 3-(2-methoxyphenyl)aniline
• Synonyms: 2'-Methoxy-biphenyl-3-ylamine; (2'-methoxybiphenyl-3-yl)amine; 3-(2-methoxyphenyl)aniline

Database IDs

• CAS Number: 96923-01-2
• MDL Number: MFCD03424666
• PubChem SID: 160981206
• PubChem CID: 2759566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.617087
• LogD (pH = 7.4): 2.6336584
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.031525 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.196

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%