Ethyl 3-(4-fluorophenyl)-3-oxopropanoate supplier

Name
Ethyl 3-(4-fluorophenyl)-3-oxopropanoate
EINECS
CAS No. 1999-00-4
Article Data65
CAS DataBase
Density 1.179 g/cm³
Solubility
Melting Point 117-120℃
Formula C₁₁H₁₁FO₃
Boiling Point 280.4 °C at 760 mmHg
Molecular Weight 210.205
Flash Point 119.6 °C
Transport Information
Appearance
Safety 24/25
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
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;
PSA 43.37000
LogP 1.96160

Ethyl 3-(4-fluorophenyl)-3-oxopropanoate Specification

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

Product Name

Ethyl 3-(4-fluorophenyl)-3-oxopropanoate

Ethyl 3-(4-fluorophenyl)-3-oxopropanoate Specification

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