2-(4-methylphenyl)oxirane

• ChemBase ID: 273641
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: O1C(C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1OC1
• InChI: InChI=1S/C9H10O/c1-7-2-4-8(5-3-7)9-6-10-9/h2-5,9H,6H2,1H3
• InChIKey: QAWJAMQTRGCJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)oxirane
• IUPAC Traditional name: 2-(4-methylphenyl)oxirane
• Synonyms: 2-(4-methylphenyl)oxirane

Database IDs

• MDL Number: MFCD01679658
• PubChem SID: 164329551
• PubChem CID: 108111

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2506862
• LogD (pH = 7.4): 2.2506862
• Log P: 2.2506862
• Molar Refractivity: 40.3675 cm^3
• Polarizability: 15.742217 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%