1,1,1-trifluoropentane-2,4-dione

• ChemBase ID: 8106
• Molecular Formular: C5H5F3O2
• Molecular Mass: 154.0872096
• Monoisotopic Mass: 154.02416406
• SMILES: C(C(=O)CC(=O)C)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)C
• InChI: InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
• InChIKey: SHXHPUAKLCCLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoropentane-2,4-dione
• IUPAC Traditional name: 1,1,1-trifluoropentane-2,4-dione
• Synonyms: (Trifluoroacetyl)acetone; 2,4-Dioxo-1,1,1-trifluoropentane; 1,1,1-Trifluoropentane-2,4-dione 99%; α,α,α-Trifluoroacetylacetone; 1,1,1-Trifluoroacetylacetone; 1,1,1-Trifluoro-2,4-pentanedione; ACETYL TRIFLUOROACETONE; 1,1,1-Trifluoro-2,4-pentanedione; 1,1,1-trifluoropentane-2,4-dione; Tfpd-H; α,α,α-三氟乙酰丙酮; 1,1,1-三氟乙酰丙酮; 1,1,1-三氟-2,4-戊二酮

Database IDs

• CAS Number: 367-57-7
• EC Number: 206-698-5
• MDL Number: MFCD00000427
• Beilstein Number: 1705177
• PubChem SID: 160971413; 24854129; 24889516
• PubChem CID: 73943

CALCULATED PROPERTIES

• Acid pKa: 6.7760987
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4380679
• LogD (pH = 7.4): 0.7451262
• Log P: 1.4604625
• Molar Refractivity: 27.1002 cm^3
• Polarizability: 9.897244 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: deep brownish-yellow
• Boiling Point: 105-107 °C(lit.); 105-107°C; 105-107°C; 107°C
• Flash Point: 26 °C; 26°C; 26°C(79°F); 78.8 °F
• Density: 1.27; 1.27 g/ml; 1.27 g/mL at 25 °C(lit.); 1.270; 1.274
• Refractive Index: 1.3885; 1.3890; n20/D 1.388(lit.); n20/D 1.389
• Hydrophobicity(logP): 0.098

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Keep Cold; IRRITANT, FLAMMABLE
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22; 10-22-36/37/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H332; H301-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: CH3COCH2COCF3

DETAILS

MP Biomedicals - 05219388

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 235970

General description
May darken in storage
Packaging
10, 25 g in glass bottle

REFERENCES

• Chelating ligand. Review of chemistry of fluorinated ?-diketones: Russ. Chem. Rev., 50, 180 (1981).
• For use in the preparation of trifluoromethyl pyrimidines by reaction with guanidines, see: Synth. Commun., 20, 913 (1990):