2-[4-(trifluoromethoxy)phenyl]oxirane

• ChemBase ID: 261271
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: O1C(C1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C1OC1)(F)F
• InChI: InChI=1S/C9H7F3O2/c10-9(11,12)14-7-3-1-6(2-4-7)8-5-13-8/h1-4,8H,5H2
• InChIKey: NUVYGKYZDJEFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenyl]oxirane
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenyl]oxirane
• Synonyms: 2-[4-(trifluoromethoxy)phenyl]oxirane

Database IDs

• MDL Number: MFCD09932938
• PubChem SID: 164317181
• PubChem CID: 12044195

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1683762
• LogD (pH = 7.4): 3.1683762
• Log P: 3.1683762
• Molar Refractivity: 38.3966 cm^3
• Polarizability: 15.954554 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.314

Product Information

• Purity: 95%