4,4,5,5,6,6,6-heptafluorohexanoic acid

• ChemBase ID: 6586
• Molecular Formular: C6H5F7O2
• Molecular Mass: 242.0915224
• Monoisotopic Mass: 242.01777694
• SMILES: C(=O)(CCC(C(C(F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OC(=O)CCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15)
• InChIKey: ISFKSWMQWIRDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluorohexanoic acid
• IUPAC Traditional name: 4,4,5,5,6,6,6-heptafluorohexanoic acid
• Synonyms: 4,4,5,5,6,6,6-Heptafluorohexanoic acid; 4,4,5,5,6,6,6-Heptafluorocaproic acid; 4,4,5,5,6,6,6-Heptafluorohexanoic acid; 2H,2H,3H,3H-Perfluorohexanoic acid 97%

Database IDs

• CAS Number: 356-02-5
• MDL Number: MFCD00077553
• PubChem SID: 160969893
• PubChem CID: 2774909

CALCULATED PROPERTIES

• Acid pKa: 2.7066536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41797644
• LogD (pH = 7.4): -1.1978118
• Log P: 2.3028624
• Molar Refractivity: 32.4045 cm^3
• Polarizability: 12.26583 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-39°C

Safety Information

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

Product Information

• Purity: 97%