1,1,1,3,5,5,5-heptafluoropentane-2,2,4,4-tetrol

• ChemBase ID: 8589
• Molecular Formular: C5H5F7O4
• Molecular Mass: 262.0796224
• Monoisotopic Mass: 262.00760618
• SMILES: C(C(C(C(C(F)(F)F)(O)O)F)(O)O)(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(O)O)C(C(F)(F)F)(O)O
• InChI: InChI=1S/C5H5F7O4/c6-1(2(13,14)4(7,8)9)3(15,16)5(10,11)12/h1,13-16H
• InChIKey: NZCXKNVJJQJKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,5,5,5-heptafluoropentane-2,2,4,4-tetrol
• IUPAC Traditional name: 1,1,1,3,5,5,5-heptafluoropentane-2,2,4,4-tetrol
• Synonyms: 3H-Heptafluoro-2,2,4,4-tetrahydroxypentane; 1,1,1,3,5,5,5-Heptafluoroacetylacetone dihydrate 97%

Database IDs

• CAS Number: 77953-71-0
• MDL Number: MFCD02093308
• PubChem SID: 160971896
• PubChem CID: 2774953

CALCULATED PROPERTIES

• Acid pKa: 6.7389607
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.67783576
• LogD (pH = 7.4): -0.29090193
• Log P: 0.70243627
• Molar Refractivity: 31.9992 cm^3
• Polarizability: 12.793659 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-114°C

Safety Information

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

Product Information

• Purity: 97%