2-{[(2-methylphenyl)(phenyl)methoxy]methyl}oxirane

• ChemBase ID: 234395
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: O1C(C1)COC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: Cc1ccccc1C(c1ccccc1)OCC1CO1
• InChI: InChI=1S/C17H18O2/c1-13-7-5-6-10-16(13)17(19-12-15-11-18-15)14-8-3-2-4-9-14/h2-10,15,17H,11-12H2,1H3
• InChIKey: HSWANLPNPVOYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methylphenyl)(phenyl)methoxy]methyl}oxirane
• IUPAC Traditional name: 2-{[(2-methylphenyl)(phenyl)methoxy]methyl}oxirane
• Synonyms: 2-{[(2-methylphenyl)(phenyl)methoxy]methyl}oxirane

Database IDs

• CAS Number: 19574-83-5
• MDL Number: MFCD06357346
• PubChem SID: 164290305
• PubChem CID: 3304968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9879508
• LogD (pH = 7.4): 3.9879508
• Log P: 3.9879508
• Molar Refractivity: 75.6938 cm^3
• Polarizability: 29.718058 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.438

Product Information

• Purity: 95%