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CAS No.: | 1999-00-4 |
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Name: | Ethyl 3-(4-fluorophenyl)-3-oxopropanoate |
Article Data: | 65 |
Molecular Structure: | |
Formula: | C11H11FO3 |
Molecular Weight: | 210.205 |
Synonyms: | Aceticacid, (p-fluorobenzoyl)-, ethyl ester (7CI,8CI);3-(4-Fluorophenyl)-3-oxopropanoic acid ethyl ester;Ethyl(4-fluorobenzoyl)acetate;Ethyl (p-fluorobenzoyl)acetate;Ethyl2-(4-fluorobenzoyl)acetate;Ethyl 2-(p-fluorobenzoyl)acetate;Ethyl 3-(4-fluorophenyl)-3-oxopropionate;Ethyl 3-oxo-3-(4-fluorophenyl)propionate;Ethyl a-(p-fluorobenzoyl)acetate; |
Density: | 1.179 g/cm3 |
Melting Point: | 117-120℃ |
Boiling Point: | 280.4 °C at 760 mmHg |
Flash Point: | 119.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
Safety: | 24/25 |
PSA: | 43.37000 |
LogP: | 1.96160 |
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The systematic name of Ethyl 3-(4-fluorophenyl)-3-oxopropanoate is ethyl 3-(4-fluorophenyl)-3-oxopropanoate. With the CAS registry number 1999-00-4, it is also named as 4-Fluorobenzoylacetic acid ethyl ester. The product's categories are Benzene Series; Benzoic Acid; Acids & Esters; Fluorine Compounds. In addition, its molecular formula is C11H11FO3 and its molecular weight is 210.20. Besides, this chemical should be stored in sealed container in cool and dry place. And you should ensure that the workplaces have good ventilated or exhaust devices.
The other characteristics of Ethyl 3-(4-fluorophenyl)-3-oxopropanoate can be summarized as: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.92; (5)ACD/BCF (pH 5.5): 17.11; (6)ACD/BCF (pH 7.4): 17.05; (7)ACD/KOC (pH 5.5): 265.74; (8)ACD/KOC (pH 7.4): 264.76; (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: 1.494; (14)Molar Refractivity: 51.94 cm3; (15)Molar Volume: 178.1 cm3; (16)Polarizability: 20.59×10-24cm3; (17)Surface Tension: 38.4 dyne/cm; (18)Density: 1.179 g/cm3; (19)Flash Point: 119.6 °C; (20)Enthalpy of Vaporization: 51.91 kJ/mol; (21)Boiling Point: 280.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0038 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccc(F)cc1)CC(=O)OCC
(2)InChI: InChI=1/C11H11FO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
(3)InChIKey: SJUXLKYJKQBZLM-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
(5)Std. InChIKey: SJUXLKYJKQBZLM-UHFFFAOYSA-N