2-ethenyl-3-phenyl-2-(trifluoromethyl)oxirane

• ChemBase ID: 98876
• Molecular Formular: C11H9F3O
• Molecular Mass: 214.1837696
• Monoisotopic Mass: 214.06054957
• SMILES: O1C(C1(C(F)(F)F)C=C)c1ccccc1
• Canonical SMILES: C=CC1(OC1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C11H9F3O/c1-2-10(11(12,13)14)9(15-10)8-6-4-3-5-7-8/h2-7,9H,1H2
• InChIKey: WCHCVYVBILPZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-3-phenyl-2-(trifluoromethyl)oxirane
• IUPAC Traditional name: 2-ethenyl-3-phenyl-2-(trifluoromethyl)oxirane
• Synonyms: 2-Ethenyl-3-phenyl-2-(trifluoromethyl)oxirane; 1-Phenyl-3,3,3-trifluoro-2-vinyl-1,2-propenoxide

Database IDs

• CAS Number: 191591-48-7
• PubChem SID: 162085219
• PubChem CID: 10130579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4071465
• LogD (pH = 7.4): 3.4071465
• Log P: 3.4071465
• Molar Refractivity: 49.4989 cm^3
• Polarizability: 18.522917 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59-63°C/5mm
• Flash Point: 110°C

Safety Information

• Storage Warning: Irritant