hexafluoropropan-2-one

• ChemBase ID: 8850
• Molecular Formular: C3F6O
• Molecular Mass: 166.0219192
• Monoisotopic Mass: 165.98533394
• SMILES: C(=O)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9
• InChIKey: VBZWSGALLODQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexafluoropropan-2-one
• IUPAC Traditional name: hexafluoroacetone
• Synonyms: Hexafluoro-2-propanone; Hexafluoroacetone; Hexafluoroacetone, anhydrous; Hexafluoroacetone trihydrate; Hexafluoroacetone; 1,1,1,3,3,3-Hexafluoropropan-2-one; Perfluoroacetone 97%; perfluoroacetone; acetone hexafluoride; perfluoro-2-propanone; Hexafluoroacetone; 六氟-2-丙酮; 六氟丙酮; 六氟丙酮 三水合物

Database IDs

• CAS Number: 684-16-2; 34202-69-2
• EC Number: 211-676-3
• MDL Number: MFCD00149061; MFCD00000422
• Beilstein Number: 607236
• PubChem SID: 160972157; 24857777
• PubChem CID: 12695
• CHEBI ID: 39429
• Chemspider ID: 13846015
• Wikipedia Title: Hexafluoroacetone

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

• Solubility: Reacts with water
• Apperance: Colorless gas
• Melting Point: −129 °C (144 K); -129 °C(lit.); -129°C; 18-21°C
• Boiling Point: −28 °C (245 K); 105-106°C; -26 °C(lit.); -28°C
• Flash Point: N/A; none°C
• Density: 1.32; 1.32 g/ml, liquid; 1.579
• Refractive Index: 1.3190
• Vapor Pressure: 4525 mmHg ( 21.1 °C)
• Vapor Density: 1.65 (vs air)

Safety Information

• Storage Warning: GAS, TOXIC BY INHALATION, CORROSIVE; Toxic/Corrosive/Teratogenic/Lachrymatory/Moisture Sensitive
• RTECS: UC2450000; UC2700000
• European Hazard Symbols: Toxic (T)
• UN Number: 2420; UN2552
• German water hazard class: 3
• Hazard Class: 2.3; 6.1
• Packing Group: II
• Risk Statements: 23/24/25-37/38-41-63; 60-63-14-23/24/25-34; R14, R23/24/25,; R34, R60, R63
• Safety Statements: 4-9-20-26-27-36/37/39-45; 7/9-26-28-36-45; S7/9, S26, S28,; S36, S45, S53
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• Main Hazard: Toxic (T),; Corrosive (C)
• NFPA704:
  

  3

  2
• GHS Hazard statements: H280-H301 + H311-H314-H330-H360; H301-H310-H330-H315-H335-H318-H361
• GHS Precautionary statements: P201-P260-P280-P284-P301 + P310-P305 + P351 + P338; P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A
• Personal Protective Equipment: Faceshields, Gloves, Goggles, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2420 2.3
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

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

DETAILS

Apollo Scientific Ltd - PC4568

Cylinder - CGA 110 connection

Sigma Aldrich - 295353

Packaging
100 g in Sure-Pac™
Recommended products
Stainless steel hose adapter Z146838 or stainless steel body mini gas regulator Z513547 is recommended.

REFERENCES

• A useful method for epoxidation of alkenes with hydrogen peroxide in the presence of a catalytic amount (ca 1-5 mol%) of hexafluoroacetone trihydrate has been reported by R. A. Sheldon. In chloroform or DCM, reaction is relatively slow and yields moderate; with 1,1,1,3,3,3-Hexafluoro-2-propanol, A12747, as reaction medium, excellent yields of epoxides are obtained after a few hours at room temperature: Synlett, 1305 (2001).