1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol

• ChemBase ID: 8829
• Molecular Formular: C4H4F6O
• Molecular Mass: 182.0643792
• Monoisotopic Mass: 182.01663407
• SMILES: C(C(F)(F)F)(C(F)(F)F)(O)C
• Canonical SMILES: CC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C4H4F6O/c1-2(11,3(5,6)7)4(8,9)10/h11H,1H3
• InChIKey: FQDXJYBXPOMIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol
• Synonyms: Hexafluoro-2-methylisopropanol; Methyl bis(trifluoromethyl) carbinol; 1,1,1,3,3,3-Hexafluoro-2-methyl-2-propanol; 1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-ol; 1,1,1,3,3,3-Hexafluoro-2-hydroxy-2-methylpropane; 2-Methylperfluoropropan-2-ol 98%; 1,1,1,3,3,3-六氟-2-甲基-2-丙醇

Database IDs

• CAS Number: 1515-14-6
• EC Number: 216-155-4
• MDL Number: MFCD00039259
• Beilstein Number: 1841110
• PubChem SID: 160972136; 24868095
• PubChem CID: 73936

CALCULATED PROPERTIES

• Acid pKa: 8.079197
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7308173
• LogD (pH = 7.4): 1.6495104
• Log P: 1.7319591
• Molar Refractivity: 23.4699 cm^3
• Polarizability: 8.692858 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-62 °C(lit.); 60-62°C; 60-62°C
• Flash Point: 113 °C; 235.4 °F
• Density: 1.484; 1.484 g/mL at 25 °C(lit.)
• Refractive Index: 1.2950; 1.3030; n20/D 1.3(lit.)

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3C(CF3)2OH

DETAILS

Sigma Aldrich - 444014

Application
最近用于制备挥发性钇化钠1和锆2氟烷氧化物，以及用于合成全氟醚和聚氟醚的前体。3
包装
5, 10 g in ampule