5-methyl-2-phenoxyaniline

• ChemBase ID: 19814
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(c(cc(cc1)C)N)Oc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)N)Oc1ccccc1
• InChI: InChI=1S/C13H13NO/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-9H,14H2,1H3
• InChIKey: GZMMICGZSGLOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenoxyaniline
• IUPAC Traditional name: 5-methyl-2-phenoxyaniline
• Synonyms: 5-Methyl-2-phenoxyaniline

Database IDs

• CAS Number: 2172-91-0
• MDL Number: MFCD08688320
• PubChem SID: 160983121
• PubChem CID: 10397867

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1552706
• LogD (pH = 7.4): 3.1579936
• Log P: 3.1580284
• Molar Refractivity: 62.0404 cm^3
• Polarizability: 23.589983 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.692

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%