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3-Oxo-3-(4-trifluoromethylphenyl)propanoicacid ethyl ester

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Name

3-Oxo-3-(4-trifluoromethylphenyl)propanoicacid ethyl ester

EINECS N/A
CAS No. 106263-53-0 Density 1.254 g/cm3
PSA 43.37000 LogP 2.84130
Solubility N/A Melting Point N/A
Formula C12H11F3O3 Boiling Point 294.3 °C at 760 mmHg
Molecular Weight 260.213 Flash Point 127.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  F:;
Molecular Structure Molecular Structure of 106263-53-0 (3-OXO-3-(4-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID ETHYL ESTER) Hazard Symbols FlammableF
Synonyms

Benzenepropanoic acid, b-oxo-4-(trifluoromethyl)-, ethyl ester;Ethyl 2-[4-(Trifluoromethyl)benzoyl]acetate;Ethyl 3-(4-trifluoromethylphenyl)-3-oxopropionate;Ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate;4-Cyano-2-fluorobenzaldehyde;Ethyl (4-trifluoromethylbenzoyl)acetate;

Article Data 29

3-Oxo-3-(4-trifluoromethylphenyl)propanoicacid ethyl ester Specification

The 3-Oxo-3-(4-trifluoromethylphenyl)propanoicacid ethyl ester, with the CAS registry number 106263-53-0, is also known as 4-Bromo-3-hydroxybenzoic acid, methyl ester. It belongs to the product categories of Carbonyl Compounds; Esters. This chemical's molecular formula is C12H11F3O3 and molecular weight is 260.21. What's more, its systematic name is ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate. It should be sealed and stored in a cool, ventilated and dry place. It should be ensured that the workshop is well ventilated or equipped with exhaust devices. What's more, it should be protected from strong oxides.

Physical properties of 3-Oxo-3-(4-trifluoromethylphenyl)propanoicacid ethyl ester are: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.83; (5)ACD/BCF (pH 5.5): 84.8; (6)ACD/BCF (pH 7.4): 83.12; (7)ACD/KOC (pH 5.5): 835.49; (8)ACD/KOC (pH 7.4): 818.86; (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: 1.461; (14)Molar Refractivity: 56.93 cm3; (15)Molar Volume: 207.4 cm3; (16)Surface Tension: 32 dyne/cm; (17)Density: 1.254 g/cm3; (18)Flash Point: 127.6 °C; (19)Enthalpy of Vaporization: 53.39 kJ/mol; (20)Boiling Point: 294.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00164 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccc(C(=O)CC(=O)OCC)cc1
(2)InChI: InChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
(3)InChIKey: HVHVSJPSNQIPEM-UHFFFAOYSA-N

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