pentafluoroprop-1-en-2-yl benzoate

• ChemBase ID: 98443
• Molecular Formular: C10H5F5O2
• Molecular Mass: 252.137516
• Monoisotopic Mass: 252.0209705
• SMILES: O=C(c1ccccc1)OC(=C(F)F)C(F)(F)F
• Canonical SMILES: FC(=C(C(F)(F)F)OC(=O)c1ccccc1)F
• InChI: InChI=1S/C10H5F5O2/c11-8(12)7(10(13,14)15)17-9(16)6-4-2-1-3-5-6/h1-5H
• InChIKey: TYASJMIZETTWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoroprop-1-en-2-yl benzoate
• IUPAC Traditional name: pentafluoroprop-1-en-2-yl benzoate
• Synonyms: 2,2-Difluoro-1-(trifluoromethyl)vinyl benzoate; 2-(Pentafluoropropenyl)benzoate

Database IDs

• MDL Number: MFCD04038874
• PubChem SID: 162084869
• PubChem CID: 2782398

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3311746
• LogD (pH = 7.4): 3.3311746
• Log P: 3.3311746
• Molar Refractivity: 59.4257 cm^3
• Polarizability: 17.480164 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76°C/20mm

Safety Information

• Storage Warning: Irritant