{[(3,3,3-trifluoroprop-1-en-1-yl)oxy]methyl}benzene

• ChemBase ID: 98875
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: O(Cc1ccccc1)/C=C/C(F)(F)F
• Canonical SMILES: FC(/C=C/OCc1ccccc1)(F)F
• InChI: InChI=1S/C10H9F3O/c11-10(12,13)6-7-14-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: VQPAEZXUOGRKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3,3,3-trifluoroprop-1-en-1-yl)oxy]methyl}benzene
• IUPAC Traditional name: {[(3,3,3-trifluoroprop-1-en-1-yl)oxy]methyl}benzene
• Synonyms: ({[(1E)-3,3,3-Trifluoroprop-1-en-1-yl]oxy}methyl)benzene; (E)-2-(Trifluoromethyl)ethenyl benzyl ether; (E)-2-(Trifluoromethyl)vinyl benzyl ether

Database IDs

• CAS Number: 932395-40-9
• MDL Number: MFCD13193051
• PubChem SID: 162085218
• PubChem CID: 16119437

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.104759
• LogD (pH = 7.4): 3.104759
• Log P: 3.104759
• Molar Refractivity: 47.9233 cm^3
• Polarizability: 17.410416 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable