4-(4-methoxyphenoxy)aniline

• ChemBase ID: 28585
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: O(c1ccc(N)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)N
• InChI: InChI=1S/C13H13NO2/c1-15-11-6-8-13(9-7-11)16-12-4-2-10(14)3-5-12/h2-9H,14H2,1H3
• InChIKey: VTYZDTAGEMAJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenoxy)aniline
• IUPAC Traditional name: 4-(4-methoxyphenoxy)aniline
• Synonyms: 4-(4-Methoxyphenoxy)aniline

Database IDs

• CAS Number: 31465-36-8
• MDL Number: MFCD00044105
• PubChem SID: 160991892
• PubChem CID: 101402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.464635
• LogD (pH = 7.4): 2.4866476
• Log P: 2.4869359
• Molar Refractivity: 63.4624 cm^3
• Polarizability: 24.31542 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79°C
• Boiling Point: 245-250°C/33mm
• Density: 1.294

Safety Information

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