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CAS No.: | 106263-53-0 |
---|---|
Name: | 3-OXO-3-(4-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID ETHYL ESTER |
Article Data: | 29 |
Molecular Structure: | |
Formula: | C12H11F3O3 |
Molecular Weight: | 260.213 |
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; |
Density: | 1.254 g/cm3 |
Boiling Point: | 294.3 °C at 760 mmHg |
Flash Point: | 127.6 °C |
Hazard Symbols: | F |
Risk Codes: | F:; "> F:; |
PSA: | 43.37000 |
LogP: | 2.84130 |
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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