4-(4-methylphenoxy)aniline

• ChemBase ID: 20160
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: O(c1ccc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Oc1ccc(cc1)N
• InChI: InChI=1S/C13H13NO/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-9H,14H2,1H3
• InChIKey: VPCGOYHSWIYEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)aniline
• IUPAC Traditional name: 4-(4-methylphenoxy)aniline
• Synonyms: 4-(4-Methylphenoxy)aniline; 4-Amino-4'-methyldiphenyl ether

Database IDs

• CAS Number: 41295-20-9
• MDL Number: MFCD00059858
• PubChem SID: 160983467
• PubChem CID: 94519

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1302109
• LogD (pH = 7.4): 3.1576667
• Log P: 3.1580284
• Molar Refractivity: 62.0404 cm^3
• Polarizability: 23.587791 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.512

Safety Information

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

Product Information

• Purity: 95%; 95+%