pentafluoroprop-1-en-2-yl acetate

• ChemBase ID: 98087
• Molecular Formular: C5H3F5O2
• Molecular Mass: 190.068136
• Monoisotopic Mass: 190.00532044
• SMILES: O=C(C)OC(=C(F)F)C(F)(F)F
• Canonical SMILES: CC(=O)OC(=C(F)F)C(F)(F)F
• InChI: InChI=1S/C5H3F5O2/c1-2(11)12-3(4(6)7)5(8,9)10/h1H3
• InChIKey: WNCIZRLPJSFMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoroprop-1-en-2-yl acetate
• IUPAC Traditional name: pentafluoroprop-1-en-2-yl acetate
• Synonyms: 2-(Pentafluoropropenyl)acetate 98%

Database IDs

• CAS Number: 53841-58-0
• MDL Number: MFCD04038872
• PubChem SID: 162084553
• PubChem CID: 15655232

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2770003
• LogD (pH = 7.4): 1.2770003
• Log P: 1.2770003
• Molar Refractivity: 38.7552 cm^3
• Polarizability: 10.330147 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76°C

Safety Information

• Storage Warning: Flammable