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CAS No.: | 98349-24-7 |
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Name: | Ethyl 2,4,5-trifluorobenzoylacetate |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C11H9F3O3 |
Molecular Weight: | 246.186 |
Synonyms: | 2,4,5-trifluoro-β-oxobenzenepropanoic acid ethylester;3-Oxo-3-(2,4,5-trifluorophenyl)propionic acid ethyl ester;Ethyl2,4,5-Trifluoro-β-oxobenzenepropanoate;Ethyl 2,4,5-trifluorobenzoylacetate;Ethyl3-oxo-3-(2,4,5-trifluorophenyl)propanoate;ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate;Benzenepropanoic acid, 2,4,5-trifluoro-β-oxo-, ethyl ester; |
Density: | 1.319 g/cm3 |
Melting Point: | 66-68°C |
Boiling Point: | 283.1 °C at 760 mmHg |
Flash Point: | 121.2 °C |
Appearance: | off-white crystall powder |
Hazard Symbols: | C; Xi; T |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
Transport Information: | UN2811 6.1 |
PSA: | 43.37000 |
LogP: | 2.23980 |
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The Benzenepropanoic acid,2,4,5-trifluoro-β-oxo-,ethyl ester, with the CAS registry number 98349-24-7, has the systematic name of ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate. It is a kind of off-white crystall powder, and belongs to the following produc categories: Phenyls & Phenyl-Het; Benzoic acid; Phenyls & Phenyl-Het. And the molecular formula of the chemical is C11H9F3O3.
The characteristics of Benzenepropanoic acid,2,4,5-trifluoro-β-oxo-,ethyl ester are as followings: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 10.99; (6)ACD/BCF (pH 7.4): 10.97; (7)ACD/KOC (pH 5.5): 193.49; (8)ACD/KOC (pH 7.4): 193.23; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 51.93 cm3; (15)Molar Volume: 186.5 cm3; (16)Polarizability: 20.58×10-24cm3; (17)Surface Tension: 36.2 dyne/cm; (18)Density: 1.319 g/cm3; (19)Flash Point: 121.2 °C; (20)Enthalpy of Vaporization: 52.2 kJ/mol; (21)Boiling Point: 283.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00322 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1cc(C(=O)CC(=O)OCC)c(F)cc1F
(2)InChI: InChI=1/C11H9F3O3/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12/h3-4H,2,5H2,1H3
(3)InChIKey: OTCJYVJORKMTHX-UHFFFAOYAZ