1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol

• ChemBase ID: 6993
• Molecular Formular: C4HF9O
• Molecular Mass: 236.0357688
• Monoisotopic Mass: 235.98836863
• SMILES: C(C(C(F)(F)F)(C(F)(F)F)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H
• InChIKey: XZNOAVNRSFURIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol
• IUPAC Traditional name: perfluoro-tert-butyl alcohol
• Synonyms: 1,1,1,3,3,3-Hexafluoro-2-trifluoromethyl-2-propanol; Perfluoro-tert-butyl alcohol; Nonafluoro-tert-butyl alcohol; Perfluoro-tert-butanol; 1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-ol; Nonafluoro-tert-butanol; Perfluoro-tert-butanol 99%; Nonafluoro-tert-butyl alcohol; Perfluoro-tert-butanol; 1,1,1,3,3,3-六氟-2-三氟甲基-2-丙醇; 全氟叔丁醇; 高氟叔丁醇; 全氟叔丁醇

Database IDs

• CAS Number: 2378-02-1
• EC Number: 219-157-3
• MDL Number: MFCD00042092
• Beilstein Number: 1841640
• PubChem SID: 24859928; 160970300
• PubChem CID: 16924

CALCULATED PROPERTIES

• Acid pKa: 4.9061847
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6395649
• LogD (pH = 7.4): -0.04690796
• Log P: 2.3302474
• Molar Refractivity: 24.1714 cm^3
• Polarizability: 9.202966 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -17°C; -17°C
• Boiling Point: 44-45°C; 44-45°C; 45 °C(lit.)
• Flash Point: None; none°C
• Density: 1.610; 1.693; 1.693 g/mL at 25 °C(lit.)
• Refractive Index: 1.3; 1.3 00; n20/D 1.3(lit.)
• Vapor Pressure: 5.19 psi ( 20 °C)

Safety Information

• Storage Warning: KEEP COLD, TOXIC; Toxic/Irritant/Store under Argon/Keep Cold
• RTECS: UB6452700
• European Hazard Symbols: Toxic (T); X
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 20-36/37/38; 23-36/37/38
• Safety Statements: 23-26-36; 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H332-H335; H331-H315-H319-H335
• GHS Precautionary statements: P260-P280F-P305+P351+P338-P309-P310; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: 98%; 99%
• Linear Formula: (CF3)3COH

DETAILS

Sigma Aldrich - 331023

Packaging
1, 5 g in ampule