4,4,5,5,6,6,6-heptafluorohex-2-enoic acid

• ChemBase ID: 11971
• Molecular Formular: C6H3F7O2
• Molecular Mass: 240.0756424
• Monoisotopic Mass: 240.00212688
• SMILES: FC(C(C(/C=C/C(=O)O)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)/C=C/C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H3F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H,(H,14,15)/b2-1+
• InChIKey: KRBNWYYINLFKND-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluorohex-2-enoic acid
• IUPAC Traditional name: (2E)-4,4,5,5,6,6,6-heptafluorohex-2-enoic acid; 4,4,5,5,6,6,6-heptafluorohex-2-enoic acid
• Synonyms: 4,4,5,5,6,6,6-Heptafluorohex-2-enoic acid; 2H,3H-Heptafluorohexenoic acid; 4,4,5,5,6,6,6-Heptafluorohex-2-enoic acid 97%

Database IDs

• CAS Number: 356-03-6; 37759-76-5
• MDL Number: MFCD00155828
• PubChem SID: 160975278
• PubChem CID: 5708519

CALCULATED PROPERTIES

• Acid pKa: 2.7586758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.008716845
• LogD (pH = 7.4): -0.81184864
• Log P: 2.6852949
• Molar Refractivity: 33.2334 cm^3
• Polarizability: 12.01064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-49°C
• Boiling Point: 80-81°C/10mm

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• TSCA Listed: false

Product Information

• Purity: 97%