1,2,3,3,3-pentafluoro-1-(trifluoromethoxy)prop-1-ene

• ChemBase ID: 99139
• Molecular Formular: C4F8O
• Molecular Mass: 216.0294256
• Monoisotopic Mass: 215.98214038
• SMILES: FC(/C(=C(/OC(F)(F)F)\F)/F)(F)F
• Canonical SMILES: F/C(=C(\C(F)(F)F)/F)/OC(F)(F)F
• InChI: InChI=1S/C4F8O/c5-1(3(7,8)9)2(6)13-4(10,11)12
• InChIKey: SYLBHDWIEFOPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,3,3-pentafluoro-1-(trifluoromethoxy)prop-1-ene
• IUPAC Traditional name: 1,2,3,3,3-pentafluoro-1-(trifluoromethoxy)prop-1-ene
• Synonyms: 1,2,3,3,3-Pentafluoro-1-(trifluoromethoxy)prop-1-ene; Perfluoro(1-methoxyprop-1-ene) 97+%

Database IDs

• CAS Number: 137741-09-4
• PubChem SID: 162085432
• PubChem CID: 14875812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.268311
• LogD (pH = 7.4): 3.268311
• Log P: 3.268311
• Molar Refractivity: 30.2608 cm^3
• Polarizability: 8.826355 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant