CAS No.22767-90-4,1,1,1-TRIFLUORO-5,5-DIMETHYL-2,4-HEXANEDIONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	22767-90-4
Name:	1,1,1-TRIFLUORO-5,5-DIMETHYL-2,4-HEXANEDIONE
Article Data:	7

Formula:	C₈H₁₁F₃O₂
Molecular Weight:	196.169
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;
EINECS:	245-211-0
Density:	1.145 g/cm³
Boiling Point:	177.5 °C at 760 mmHg
Flash Point:	54.6 °C
Appearance:	clear colorless to yellow liquid
Hazard Symbols:	C,F
Risk Codes:	10
Safety:	16
Transport Information:	UN 1224
PSA:	34.14000
LogP:	2.12310

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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