1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diol

• ChemBase ID: 8823
• Molecular Formular: C6H2F12O2
• Molecular Mass: 334.0597184
• Monoisotopic Mass: 333.98631794
• SMILES: C(C(C(F)(F)F)(C(F)(F)F)O)(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: OC(C(C(F)(F)F)(C(F)(F)F)O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H2F12O2/c7-3(8,9)1(19,4(10,11)12)2(20,5(13,14)15)6(16,17)18/h19-20H
• InChIKey: GKDCWKGUOZVDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diol
• IUPAC Traditional name: 1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diol
• Synonyms: Hexafluoro-2,3-bis(trifluoromethyl)-2,3-butanediol; Perfluoropinacol; 2,3-Bis(trifluoromethyl)-2,3-dihydroxy-1,1,1,4,4,4-hexafluorobutane; 2,3-Bis(trifluoromethyl)-1,1,1,4,4,4-hexafluorobutane-2,3-diol; Hexafluoro-2,3-bis(trifluoromethyl)-2,3-butanediol; 全氟频哪醇; 六氟-2,3-双(三氟甲基)-2,3-丁二醇

Database IDs

• CAS Number: 918-21-8
• MDL Number: MFCD00427700
• PubChem SID: 160972130
• PubChem CID: 13518

CALCULATED PROPERTIES

• Acid pKa: 6.3349586
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5192068
• LogD (pH = 7.4): 1.3132641
• Log P: 2.5787776
• Molar Refractivity: 35.4736 cm^3
• Polarizability: 13.63436 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-20°C; 20-24 °C
• Boiling Point: 113-114°C; 129 °C/760 mmHg; 129.00°C
• Density: 1.87; 1.870 g/mL at 25 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: EK0650000
• European Hazard Symbols: Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 20/22-27
• Safety Statements: 28-36/37-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H310-H332
• GHS Precautionary statements: P280-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: [(CF3)2C(OH)]2

DETAILS

Sigma Aldrich - 679038

Packaging
5, 25 g in glass bottle