4-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxobut-2-enoic acid

• ChemBase ID: 99165
• Molecular Formular: C8H5F7O4
• Molecular Mass: 298.1117224
• Monoisotopic Mass: 298.00760618
• SMILES: OC(=O)/C=C/C(=O)OCC(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(/C=C/C(=O)O)OCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H5F7O4/c9-6(10,7(11,12)8(13,14)15)3-19-5(18)2-1-4(16)17/h1-2H,3H2,(H,16,17)
• InChIKey: GAIGXXPLWNCDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxobut-2-enoic acid
• IUPAC Traditional name: 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxobut-2-enoic acid
• Synonyms: 4-(2,2,3,3,4,4,4-Heptafluorobutoxy)-4-oxobut-2-enoic acid; mono-(2H,2H-Perfluorobut-1-yl) fumarate 97+%

Database IDs

• CAS Number: 952584-86-0
• PubChem SID: 162085456
• PubChem CID: 45933746

CALCULATED PROPERTIES

• Acid pKa: 1.88011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5767092
• LogD (pH = 7.4): -0.83035696
• Log P: 2.6946948
• Molar Refractivity: 44.1622 cm^3
• Polarizability: 16.46085 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant