4-methyl-2-phenoxyaniline

• ChemBase ID: 19894
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(Oc2ccccc2)c(ccc(c1)C)N
• Canonical SMILES: Cc1ccc(c(c1)Oc1ccccc1)N
• InChI: InChI=1S/C13H13NO/c1-10-7-8-12(14)13(9-10)15-11-5-3-2-4-6-11/h2-9H,14H2,1H3
• InChIKey: MBQYYHXCCOKJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenoxyaniline
• IUPAC Traditional name: 4-methyl-2-phenoxyaniline
• Synonyms: 4-Methyl-2-phenoxyaniline

Database IDs

• MDL Number: MFCD08688319
• PubChem SID: 160983201
• PubChem CID: 12290046

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1538384
• LogD (pH = 7.4): 3.1579754
• Log P: 3.1580284
• Molar Refractivity: 62.0404 cm^3
• Polarizability: 23.589703 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