hexafluoropropan-2-one trihydrate

• ChemBase ID: 8849
• Molecular Formular: C3H6F6O4
• Molecular Mass: 220.0677592
• Monoisotopic Mass: 220.01702799
• SMILES: O=C(C(F)(F)F)C(F)(F)F.O.O.O
• Canonical SMILES: O=C(C(F)(F)F)C(F)(F)F.O.O.O
• InChI: InChI=1S/C3F6O.3H2O/c4-2(5,6)1(10)3(7,8)9;;;/h;3*1H2
• InChIKey: SNZAEUWCEHDROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexafluoropropan-2-one trihydrate
• IUPAC Traditional name: hexafluoroacetone trihydrate
• Synonyms: Hexafluoroacetone trihydrate; Hexafluoro-2-propanone trihydrate; Perfluoroacetone trihydrate; Hexafluoroacetone trihydrate; 1,1,1,3,3,3-Hexafluoropropan-2-one trihydrate; 1,1,1,3,3,3-Hexafluoropropan-2-one trihydrate; Hexafluoroacetone trihydrate 98%; 全氟丙酮 三水合物; 六氟-2-丙酮 三水合物; 六氟丙酮 三水合物

Database IDs

• CAS Number: 34202-69-2
• EC Number: 211-676-3
• MDL Number: MFCD00149061
• Beilstein Number: 607236
• PubChem SID: 160972156; 24848398; 24874460
• PubChem CID: 36719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.370937
• LogD (pH = 7.4): 2.370937
• Log P: 2.370937
• Molar Refractivity: 18.2152 cm^3
• Polarizability: 6.654775 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-21 °C(lit.); 18-21°C
• Boiling Point: 105-106°C; 106-108 °C
• Flash Point: none°C
• Density: 1.579; 1.579 g/mL at 25 °C(lit.)
• Refractive Index: 1.319; n20/D 1.319; n20/D 1.319(lit.)
• Vapor Pressure: 87.5 psi ( 21 °C)

Safety Information

• Storage Warning: Highly Toxic; IRRITANT-HARMFUL, TOXIC
• RTECS: UC2700000
• European Hazard Symbols: Toxic (T)
• UN Number: 2552
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 63-23/24/25-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H331-H310-H314-H361
• GHS Precautionary statements: P261-P280-P301 + P310-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2552 6.1/PG 2

Product Information

• Purity: ≥96.0% (GC); 98%
• Grade: purum
• Linear Formula: (CF3)2CO · 3H2O

DETAILS

Sigma Aldrich - 139238

Packaging
25 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 52502

Application
Anhydrous hexafluoroacetone is a gas. It can be prepared from the trihydrate by distillation from concentrated sulfuric acid