4-(2-methylphenoxy)aniline

• ChemBase ID: 75402
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: O(c1ccc(cc1)N)c1ccccc1C
• Canonical SMILES: Nc1ccc(cc1)Oc1ccccc1C
• InChI: InChI=1S/C13H13NO/c1-10-4-2-3-5-13(10)15-12-8-6-11(14)7-9-12/h2-9H,14H2,1H3
• InChIKey: JPCCVWJJMUIBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenoxy)aniline
• IUPAC Traditional name: 4-(2-methylphenoxy)aniline
• Synonyms: 4-(2-Methylphenoxy)aniline; [4-(2-methylphenoxy)phenyl]amine

Database IDs

• CAS Number: 56705-83-0
• MDL Number: MFCD02663364
• PubChem SID: 162040320
• PubChem CID: 92505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1252284
• LogD (pH = 7.4): 3.1575994
• Log P: 3.1580284
• Molar Refractivity: 62.0404 cm^3
• Polarizability: 23.589384 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58.4-59.9°C
• Partition Coefficient: 3.14

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%