1,1,1,5,5,5-hexafluoropentane-2,4-dione

• ChemBase ID: 6563
• Molecular Formular: C5H2F6O2
• Molecular Mass: 208.0585992
• Monoisotopic Mass: 207.99589862
• SMILES: C(C(=O)CC(=O)C(F)(F)F)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)C(F)(F)F
• InChI: InChI=1S/C5H2F6O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2
• InChIKey: QAMFBRUWYYMMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,5-hexafluoropentane-2,4-dione
• IUPAC Traditional name: hexafluoroacetylacetone
• Synonyms: 1,1,1,5,5,5-Hexafluoro-2,4-pentanedione; 1,1,1,5,5,5-Hexafluoroacetylacetone; Hexafluoroacetylacetone; 1,1,1,5,5,5-Hexafluoropentane-2,4-dione; 1,1,1-Trifluoro-3-(trifluoroacetyl)acetone; 2,4-Dioxo-1,1,1,5,5,5-hexafluoropentane; HFAA; 3H,3H-Hexafluoropentane-2,4-dione; 1,1,1,5,5,5-Hexafluoro-2,4-pentanedione; HEXAFLUOROACETYLACETONE; Hexafluoroacetylacetone; HfacH; 1,1,1,5,5,5-Hexafluoro-2,4-pentanedione; 1,1,1,5,5,5-hexafluoropentane-2,4-dione; 1,1,1,5,5,5-六氟-2,4-戊二酮; 1,1,1,5,5,5-六氟乙酰丙酮; 六氟乙酰丙酮; 1,1,1,5,5,5-六氟代-乙酰丙酮

Database IDs

• CAS Number: 1522-22-1
• EC Number: 216-191-0
• MDL Number: MFCD00000426
• Beilstein Number: 1790138
• PubChem SID: 24874462; 160969870; 24854157
• PubChem CID: 24874462; 73706
• Chemspider ID: 21106446
• Wikipedia Title: Hexafluoroacetylacetone

CALCULATED PROPERTIES

• Acid pKa: 5.79265
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4140334
• LogD (pH = 7.4): 0.98620445
• Log P: 2.592791
• Molar Refractivity: 28.1104 cm^3
• Polarizability: 10.1684065 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: organic solvents
• Apperance: colourless liquid
• Melting Point: 41 - 46°C
• Boiling Point: 69-71°C; 70°C; 70-71 °C(lit.); 70-71°C; 70–71 °C
• Flash Point: 32 °C; 32°C; 32°C(89°F); 89.6 °F
• Density: 1.47 g/ml; 1.47 g/mL; 1.47 g/mL at 25 °C(lit.); 1.470; 1.486
• Refractive Index: 1.332; 1.3320; 1.3340; n20/D 1.332(lit.); n20/D 1.333
• Hydrophobicity(logP): 0.657

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Flammable/Corrosive/Toxic/Hygroscopic/Store under Argon; Hygroscopic; IRRITANT, HYGROSCOPIC, FLAMMABLE, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2920; UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-20/21/22-34; 10-22-34-37; R:34
• Safety Statements: 23-26-36/37/39-45; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Hazard Identification Number: 10
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• Main Hazard: toxic
• GHS Hazard statements: H226-H302-H312-H314-H332; H301-H335-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-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 2920 8/PG 2

Product Information

• Purity: ≥95.0% (GC); 95%; 95+%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: CF3COCH2COCF3

DETAILS

MP Biomedicals - 02157354

1 ml = approx. 1.47 g

MP Biomedicals - 05215528

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC4590

Chelating ligand. See: Russ.Chem.Rev., 50, 180 (1981) for a review of fluorinated beta-diketones.

Sigma Aldrich - 238309

Packaging
5, 25 g in ampule