1,1,1,5,5,5-hexafluoropentane-2,2,4,4-tetrol

• ChemBase ID: 137961
• Molecular Formular: C5H6F6O4
• Molecular Mass: 244.0891592
• Monoisotopic Mass: 244.01702799
• SMILES: C(C(C(F)(F)F)(O)O)C(C(F)(F)F)(O)O
• Canonical SMILES: OC(C(F)(F)F)(CC(C(F)(F)F)(O)O)O
• InChI: InChI=1S/C5H6F6O4/c6-4(7,8)2(12,13)1-3(14,15)5(9,10)11/h12-15H,1H2
• InChIKey: BZMWYBPDQWRVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,5-hexafluoropentane-2,2,4,4-tetrol
• IUPAC Traditional name: 1,1,1,5,5,5-hexafluoropentane-2,2,4,4-tetrol
• Synonyms: 1,1,1,5,5,5-Hexafluoroacetylacetone dihydrate; 1,1,1,5,5,5-Hexafluoro-2,2,4,4-pentanetetrol; 1,1,1,5,5,5-六氟乙酰丙酮 二水合物; 1,1,1,5,5,5-六氟-2,2,4,4-戊四醇

Database IDs

• CAS Number: 428-75-1
• MDL Number: MFCD00171455
• PubChem SID: 162232220
• PubChem CID: 144199

CALCULATED PROPERTIES

• Acid pKa: 7.861864
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.8835321
• LogD (pH = 7.4): 0.7491189
• Log P: 0.88541555
• Molar Refractivity: 32.1806 cm^3
• Polarizability: 12.670003 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CF3C(OH)2CH2C(OH)2CF3