2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexanoic acid

• ChemBase ID: 6677
• Molecular Formular: C9HF17O2
• Molecular Mass: 464.0758944
• Monoisotopic Mass: 463.97050901
• SMILES: C(C(=O)O)(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C9HF17O2/c10-2(11,1(27)28)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,27,28)
• InChIKey: HVTQXQHCPONZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexanoic acid
• IUPAC Traditional name: 2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexanoic acid
• Synonyms: Perfluoro-3,5,5-trimethylhexanoic acid; Perfluoro(3,5,5-trimethylhexanoic) acid

Database IDs

• CAS Number: 238403-51-5
• MDL Number: MFCD01320752
• PubChem SID: 160969984
• PubChem CID: 2776395

CALCULATED PROPERTIES

• Acid pKa: -6.518104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6809115
• LogD (pH = 7.4): 1.6809115
• Log P: 5.210379
• Molar Refractivity: 48.0897 cm^3
• Polarizability: 18.641722 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 200°C; 200°C/760mm

Safety Information

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

Product Information

• Purity: 84%

DETAILS

Apollo Scientific Ltd - PC3548

Liquid at room temperature