1,1,1,4,4,4-hexafluorobut-2-en-2-yl acetate

• ChemBase ID: 99166
• Molecular Formular: C6H4F6O2
• Molecular Mass: 222.0851792
• Monoisotopic Mass: 222.01154869
• SMILES: FC(/C=C(\OC(=O)C)/C(F)(F)F)(F)F
• Canonical SMILES: CC(=O)O/C(=C\C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/C6H4F6O2/c1-3(13)14-4(6(10,11)12)2-5(7,8)9/h2H,1H3
• InChIKey: AKLLQGZSSPIBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,4,4,4-hexafluorobut-2-en-2-yl acetate
• IUPAC Traditional name: 1,1,1,4,4,4-hexafluorobut-2-en-2-yl acetate
• Synonyms: 1,1,1,4,4,4-Hexafluorobut-2-en-2-yl acetate; 3H-Perfluoro(but-2-en-2-yl) acetate

Database IDs

• CAS Number: 368-51-4
• PubChem SID: 162085457
• PubChem CID: 24973302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8489125
• LogD (pH = 7.4): 1.8489125
• Log P: 1.8489125
• Molar Refractivity: 34.2316 cm^3
• Polarizability: 12.087451 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94°C/748mm
• Flash Point: 40°C
• Refractive Index: 1.318

Safety Information

• Storage Warning: Flammable/Irritant