2-[3-(trifluoromethyl)phenyl]oxirane

• ChemBase ID: 259495
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: O1C(C1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)C1OC1)(F)F
• InChI: InChI=1S/C9H7F3O/c10-9(11,12)7-3-1-2-6(4-7)8-5-13-8/h1-4,8H,5H2
• InChIKey: SDZLYPFMASMVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]oxirane
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]oxirane
• Synonyms: 2-[3-(trifluoromethyl)phenyl]oxirane; 2-(3-(trifluoromethyl)phenyl)oxirane

Database IDs

• CAS Number: 1428-54-2
• MDL Number: MFCD09741315
• PubChem SID: 164315405
• PubChem CID: 13903266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6151133
• LogD (pH = 7.4): 2.6151133
• Log P: 2.6151133
• Molar Refractivity: 41.3 cm^3
• Polarizability: 15.16148 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.169

Product Information

• Purity: 95%; 97%