4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione

• ChemBase ID: 8094
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: c1ccoc1C(=O)CC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)c1ccco1
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
• InChIKey: OWLPCALGCHDBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione
• IUPAC Traditional name: 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione
• Synonyms: 1-(Fur-2-yl)-4,4,4-trifluorobutane-1,3-dione, tech; 2-(3-Oxo-4,4,4-trifluorobutanoyl)furan; 1-(Fur-2-yl)-4,4,4-trifluorobutane-1,3-dione 99%; 4,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione; 2-FUROYL TRIFLUORO ACETONE; 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione; FTA; Furoyltrifluoroacetone; 4,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione; 4,4,4-三氟-1-(2-呋喃基)-1,3-丁二酮

Database IDs

• CAS Number: 326-90-9
• EC Number: 206-315-1
• MDL Number: MFCD00020935
• Beilstein Number: 168085
• PubChem SID: 24866679; 160971401
• PubChem CID: 67594

CALCULATED PROPERTIES

• Acid pKa: 6.63102
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9143567
• LogD (pH = 7.4): 1.1097404
• Log P: 1.9453226
• Molar Refractivity: 39.7571 cm^3
• Polarizability: 14.444322 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-21 °C(lit.); 19-21°C; 20-21°C; 20-21°C
• Boiling Point: 203 °C(lit.); 203°C; 203°C
• Flash Point: 188.6 °F; 87 °C; 87°C; 87°C(188°F)
• Density: 1.391; 1.391 g/mL at 25 °C(lit.)
• Refractive Index: 1.528; 1.5280; n20/D 1.528(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C8H5F3O3

DETAILS

MP Biomedicals - 05224802

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 426016

Packaging
1, 10 g in glass bottle
Application
Used in the efficient syntheses of perfluoroalkyl substituted azoles.1