2-(4-fluoro-2-methylphenyl)oxirane

• ChemBase ID: 285678
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: O1C(c2c(cc(cc2)F)C)C1
• Canonical SMILES: Fc1ccc(c(c1)C)C1CO1
• InChI: InChI=1S/C9H9FO/c1-6-4-7(10)2-3-8(6)9-5-11-9/h2-4,9H,5H2,1H3
• InChIKey: WMKBHLOZAVREOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17218290
• PubChem SID: 180671209
• PubChem CID: 19753493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.393388
• LogD (pH = 7.4): 2.393388
• Log P: 2.393388
• Molar Refractivity: 40.5839 cm^3
• Polarizability: 15.399897 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.878

Product Information

• Purity: 95%