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| CAS No.: | 33166-77-7 |
|---|---|
| Name: | 3-(3-FLUORO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER |
| Molecular Structure: | |
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| Formula: | C11H11FO3 |
| Molecular Weight: | 210.205 |
| Synonyms: | Ethyl 3-fluoro-b-oxobenzenepropanoate;Ethyl 3-fluorobenzoylacetate;Ethyl m-fluorobenzoyl acetate;Aceticacid, (m-fluorobenzoyl)-, ethyl ester (8CI);(m-Fluorobenzoyl)acetic acid ethylester;3-(3-Fluorophenyl)-3-oxo-propionic acid ethyl ester;3-(3-Fluorophenyl)-3-oxopropanoic acid ethyl ester;Ethyl2-(3-fluorobenzoyl)acetate; |
| Density: | 1.18 g/cm3 |
| Boiling Point: | 275.1 °C at 760 mmHg |
| Flash Point: | 116.5 °C |
| PSA: | 43.37000 |
| LogP: | 1.96160 |
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Specification
The Ethyl (3-fluorobenzoyl)acetate, with the CAS registry number 33166-77-7 and EINECS registry number 243-261-8, has the systematic name of ethyl 3-(3-fluorophenyl)-3-oxopropanoate. It belongs to the following product categories: C10 to C11; Carbonyl Compounds; Esters. And the molecular formula of the chemical is C11H11FO3.
The characteristics of Ethyl (3-fluorobenzoyl)acetate are as followings: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 18.57; (6)ACD/BCF (pH 7.4): 18.54; (7)ACD/KOC (pH 5.5): 281.74; (8)ACD/KOC (pH 7.4): 281.19; (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: 116.5 °C; (20)Enthalpy of Vaporization: 51.35 kJ/mol; (21)Boiling Point: 275.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00521 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1cc(F)ccc1)CC(=O)OCC
(2)InChI: InChI=1/C11H11FO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
(3)InChIKey: MLABEWHVTXMKHP-UHFFFAOYAT