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CAS No.: | 2266-48-0 |
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Name: | ETHYL 2,2-DIFLUOROACETOACETATE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C6H8F2O3 |
Molecular Weight: | 166.125 |
Synonyms: | Acetoaceticacid, 2,2-difluoro-, ethyl ester (6CI,7CI,8CI);2,2-Difluoro-3-oxobutanoic acidethyl ester;Ethyl 2,2-difluoro-3-oxobutanoate;ethyl 2,2-difluoro-3-oxobutanoate;butanoic acid, 2,2-difluoro-3-oxo-, ethyl ester;Ethyl 2,2-difluoro-3-oxobutanoate;Ethyl difluoroacetoacetate; |
EINECS: | -0 |
Density: | 1.194 g/cm3 |
Boiling Point: | 161.2 °C at 760 mmHg |
Flash Point: | 50.5 °C |
Hazard Symbols: | R10:Flammable.; R36/38:Irritating to eyes and skin.; |
Risk Codes: | 10-36/38 |
Safety: | 16-26-36 |
Transport Information: | UN 1993 |
PSA: | 43.37000 |
LogP: | 0.77380 |
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The 2,2-Difluoro-3-oxobutyric acid ethyl ester, with the CAS registry number 2266-48-0, has the systematic name of ethyl 2,2-difluoro-3-oxobutanoate. It should be sealed and stored in dark, ventilated, cool and dry places and be protected from oxidizers. And the molecular formula of this chemical is C6H8F2O3.
The physical properties of 2,2-Difluoro-3-oxobutyric acid ethyl ester are as following: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): 1.33; (5)ACD/BCF (pH 5.5): 6.01; (6)ACD/BCF (pH 7.4): 6.01; (7)ACD/KOC (pH 5.5): 125.59; (8)ACD/KOC (pH 7.4): 125.59; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.376; (14)Molar Refractivity: 31.94 cm3; (15)Molar Volume: 139.1 cm3; (16)Polarizability: 12.66×10-24cm3; (17)Surface Tension: 26.2 dyne/cm; (18)Density: 1.194 g/cm3; (19)Flash Point: 50.5 °C; (20)Enthalpy of Vaporization: 39.78 kJ/mol; (21)Boiling Point: 161.2 °C at 760 mmHg; (22)Vapour Pressure: 2.3 mmHg at 25°C.
Uses of 2,2-Difluoro-3-oxobutyric acid ethyl ester: It can be used to produce 2,2-difluoro-3-hydroxy-butyric acid ethyl ester. This reaction will need solvent toluene. The reaction time is 20 hours with temperature of 30°C, and the yield is about 93%.
You should be cautious while dealing with this chemical. It is a kind if flammble chemcial which irritates eyes and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Keep away from sources of ignition - No smoking.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(C(=O)C)C(=O)OCC
(2)InChI: InChI=1/C6H8F2O3/c1-3-11-5(10)6(7,8)4(2)9/h3H2,1-2H3
(3)InChIKey: NXMSOLWESKBEJJ-UHFFFAOYAB