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| CAS No.: | 443-26-5 |
|---|---|
| Name: | ETHYL 2-FLUOROBENZOATE |
| Article Data: | 46 |
| Molecular Structure: | |
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| Formula: | C9H9FO2 |
| Molecular Weight: | 168.168 |
| Synonyms: | Benzoicacid, o-fluoro-, ethyl ester (6CI,8CI);2-Fluorobenzoic acid ethyl ester;NSC 67340; |
| EINECS: | 207-134-0 |
| Density: | 1.136 g/cm3 |
| Boiling Point: | 220.2 °C at 760 mmHg |
| Flash Point: | 84.7 °C |
| Appearance: | colorless transparent liquid |
| Hazard Symbols: |
 F
|
| Risk Codes: | F:Flammable; ">  F:Flammable; |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 2.00240 |
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Specification
This chemical is called Benzoic acid, 2-fluoro-, ethyl ester, and its CAS registry number is 443-26-5. With the molecular formula of C9H9FO2, its molecular weight is 168.17. Additionally, its product categories are Aromatic Esters; Benzoic Acid; Acids & Esters; Fluorine Compounds. For this chemical is flammable, please avoid contacting with skin and eyes.
Other characteristics of the Benzoic acid, 2-fluoro-, ethyl ester can be summarised as followings: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.48; (4)ACD/LogD (pH 7.4): 2.48; (5)ACD/BCF (pH 5.5): 45.09; (6)ACD/BCF (pH 7.4): 45.09; (7)ACD/KOC (pH 5.5): 531.6; (8)ACD/KOC (pH 7.4): 531.6; (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: 84.7 °C; (20)Enthalpy of Vaporization: 45.66 kJ/mol; (21)Boiling Point: 220.2 °C at 760 mmHg; (22)Vapour Pressure: 0.115 mmHg at 25°C.
Uses of this chemical: The could react with diethylamine, and obtain the 2-diethylamino-benzoic acid ethyl ester. This reaction needs the reagent of K2CO3. The yield is 58 %. In addition, this reaction should be taken for 24 hours at the temperature of 145 °C.
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You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1ccccc1F
2.InChI: InChI=1/C9H9FO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
3.InChIKey: RUWPGPOBTHOLHF-UHFFFAOYAI