ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate

• ChemBase ID: 93171
• Molecular Formular: C6H3F7O2
• Molecular Mass: 240.0756424
• Monoisotopic Mass: 240.00212688
• SMILES: O(C(=O)C(C(F)(F)C(F)(F)F)(F)F)C=C
• Canonical SMILES: C=COC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H3F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H,1H2
• InChIKey: CJABYGHRZGXUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate
• IUPAC Traditional name: ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate
• Synonyms: Vinyl heptafluorobutyrate

Database IDs

• MDL Number: MFCD09259000
• PubChem SID: 162079856
• PubChem CID: 520749

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.960837
• LogD (pH = 7.4): 2.960837
• Log P: 2.960837
• Molar Refractivity: 31.4512 cm^3
• Polarizability: 12.190956 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant