2-methyl-4-phenoxyaniline

• ChemBase ID: 20512
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(c(ccc(c1)Oc1ccccc1)N)C
• Canonical SMILES: Nc1ccc(cc1C)Oc1ccccc1
• InChI: InChI=1S/C13H13NO/c1-10-9-12(7-8-13(10)14)15-11-5-3-2-4-6-11/h2-9H,14H2,1H3
• InChIKey: LOXZCYZBCSAIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688317
• PubChem SID: 160983819
• PubChem CID: 20406519

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1350613
• LogD (pH = 7.4): 3.1577315
• Log P: 3.1580284
• Molar Refractivity: 62.0404 cm^3
• Polarizability: 23.58856 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 3.462

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%