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CAS No.: | 451-02-5 |
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Name: | ETHYL 3-FLUOROBENZOATE |
Article Data: | 36 |
Molecular Structure: | |
Formula: | C9H9FO2 |
Molecular Weight: | 168.168 |
Synonyms: | Benzoicacid, m-fluoro-, ethyl ester (6CI,7CI,8CI);Ethyl 3-fluorobenzoate; |
EINECS: | 207-191-1 |
Density: | 1.135 g/cm3 |
Melting Point: | 82°C |
Boiling Point: | 206.4 °C at 760 mmHg |
Flash Point: | 82.2 °C |
Appearance: | white to light yellow crystal powder |
Hazard Symbols: | F |
Safety: | 24/25 |
PSA: | 26.30000 |
LogP: | 2.00240 |
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This chemical is called Benzoic acid, 3-fluoro-, ethyl ester, and its systematic name is ethyl 3-fluorobenzoate. With the molecular formula of C9H9FO2, its product categories are Benzoic Acid; Acids & Esters; Fluorine Compounds; C8 to C9; Carbonyl Compounds; Esters. The CAS registry number of this chemical is 451-02-5. In addition, this chemical should be sealed in the cool and dry place, away from oxides. It's used as intermediates of pharmaceutical pesticides, liquid crystal materials.
Other characteristics of the Benzoic acid, 3-fluoro-, ethyl ester can be summarised as followings: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.98; (5)ACD/BCF (pH 5.5): 108.35; (6)ACD/BCF (pH 7.4): 108.35; (7)ACD/KOC (pH 5.5): 995.7; (8)ACD/KOC (pH 7.4): 995.7; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 42.65 cm3; (15)Molar Volume: 148 cm3; (16)Polarizability: 16.9×10-24cm3; (17)Surface Tension: 34.5 dyne/cm; (18)Density: 1.135 g/cm3; (19)Flash Point: 82.2 °C; (20)Enthalpy of Vaporization: 44.26 kJ/mol; (21)Boiling Point: 206.4 °C at 760 mmHg; (22)Vapour Pressure: 0.238 mmHg at 25°C.
Uses of this chemical: The Benzoic acid, 3-fluoro-, ethyl ester could react with Trimethylsilyl-methylmagnesium-bromid, and obtain the [2-(3-fluoro-phenyl)-allyl]-trimethyl-silane. This reaction needs the reagent of CeCl3, and the solvent of tetrahydrofuran. The yield is 73 %. In addition, this reaction should be taken for 2 hours at the temperature of -70 °C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1cc(F)ccc1
2.InChI: InChI=1/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
3.InChIKey: SMMIKBXLEWTSJD-UHFFFAOYAZ