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1,1,1-Trifluoro-5,5-dimethylhexane-2,4-dione

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1,1,1-Trifluoro-5,5-dimethylhexane-2,4-dione

EINECS 245-211-0
CAS No. 22767-90-4 Density 1.145 g/cm3
PSA 34.14000 LogP 2.12310
Solubility N/A Melting Point N/A
Formula C8H11F3O2 Boiling Point 177.5 °C at 760 mmHg
Molecular Weight 196.169 Flash Point 54.6 °C
Transport Information UN 1224 Appearance clear colorless to yellow liquid
Safety 16 Risk Codes 10
Molecular Structure Molecular Structure of 22767-90-4 (1,1,1-TRIFLUORO-5,5-DIMETHYL-2,4-HEXANEDIONE) Hazard Symbols CorrosiveC,FlammableF
Synonyms

(Trifluoroacetyl)pivaloylmethane;1,1,1-Trifluoro-3-pivaloylacetone;2,4-Pentanedione,1,1,1-trifluoro-5,5,5-trimethyl-;5,5-Dimethyl-1,1,1-trifluorohexane-2,4-dione;6,6,6-Trifluoro-2,2-dimethyl-3,5-hexanedione;Pivaloyltrifluoroacetone;

Article Data 7

1,1,1-Trifluoro-5,5-dimethylhexane-2,4-dione Specification

The 2,4-Hexanedione,1,1,1-trifluoro-5,5-dimethyl-, with CAS registry number 22767-90-4, has the systematic name of 1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione. And the chemical formula of this chemical is C8H11F3O2. This chemical is a kind of clear colorless to yellow liquid. This chemical is flammable, so keep away from sources of ignition. What's more, its EINECS is 245-211-0.

Physical properties of 2,4-Hexanedione,1,1,1-trifluoro-5,5-dimethyl-: (1)ACD/LogP: 3.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 184.66; (6)ACD/BCF (pH 7.4): 34.35; (7)ACD/KOC (pH 5.5): 1434.45; (8)ACD/KOC (pH 7.4): 266.86; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.379; (14)Molar Refractivity: 39.59 cm3; (15)Molar Volume: 171.2 cm3; (16)Polarizability: 15.69×10-24cm3; (17)Surface Tension: 24 dyne/cm; (18)Density: 1.145 g/cm3; (19)Flash Point: 54.6 °C; (20)Enthalpy of Vaporization: 41.38 kJ/mol; (21)Boiling Point: 177.5 °C at 760 mmHg; (22)Vapour Pressure: 1.04 mmHg at 25°C.

Uses of 2,4-Hexanedione,1,1,1-trifluoro-5,5-dimethyl-: it can be used to produce 4-chloro-1,1,1-trifluoro-5,5-dimethyl-hex-3-en-2-one. This reaction will need reagent SOCl2 and solvents dimethylformamide, CHCl3. The yield is about 86%.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C(=O)CC(=O)C(C)(C)C
(2)InChI: InChI=1/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H2,1-3H3
(3)InChIKey: BVPKYBMUQDZTJH-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H2,1-3H3
(5)Std. InChIKey:BVPKYBMUQDZTJH-UHFFFAOYSA-N

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