2-(3-fluorophenyl)oxirane

• ChemBase ID: 259496
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: O1C(C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1CO1
• InChI: InChI=1S/C8H7FO/c9-7-3-1-2-6(4-7)8-5-10-8/h1-4,8H,5H2
• InChIKey: HNBRZCKMGQHNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)oxirane
• IUPAC Traditional name: 2-(3-fluorophenyl)oxirane
• Synonyms: 2-(3-fluorophenyl)oxirane

Database IDs

• CAS Number: 18511-63-2
• MDL Number: MFCD09807196
• PubChem SID: 164315406
• PubChem CID: 15293916

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8799666
• LogD (pH = 7.4): 1.8799666
• Log P: 1.8799666
• Molar Refractivity: 35.5427 cm^3
• Polarizability: 13.641691 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%