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| CAS No.: | 451-46-7 |
|---|---|
| Name: | Ethyl 4-fluorobenzoate |
| Article Data: | 113 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H9FO2 |
| Molecular Weight: | 168.168 |
| Synonyms: | Benzoicacid, p-fluoro-, ethyl ester (6CI,7CI,8CI);4-Carbethoxyphenyl fluoride;4-Fluorobenzoic acid ethyl ester;Ethylp-fluorobenzoate;NSC 190692;4-Fluorobenzoic ethyl ester; |
| EINECS: | 207-194-8 |
| Density: | 1.135 g/cm3 |
| Melting Point: | 25-27 °C |
| Boiling Point: | 210.6 °C at 760 mmHg |
| Flash Point: | 81.1 °C |
| Solubility: | 1.485-1.487 |
| Appearance: | colorless transparent liquid |
| Hazard Symbols: |
 F,  Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 23-24/25-25-24 |
| PSA: | 26.30000 |
| LogP: | 2.00240 |
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Specification
The IUPAC name of Benzoicacid, 4-fluoro-, ethyl ester is ethyl 4-fluorobenzoate. With the CAS registry number 451-46-7, it is also named as 4-Fluorobenzoic acid ethyl ester. The product's categories are Aromatic Esters; Benzoic acid; Acids & Esters; Fluorine Compounds; C8 to C9; Carbonyl Compounds; Esters. It is colorless transparent liquid which should be sealed in the container and srored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.81; (4)ACD/LogD (pH 7.4): 2.81; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Index of Refraction: 1.487; (9)Molar Refractivity: 42.65 cm3; (10)Molar Volume: 148 cm3; (11)Polarizability: 16.9×10-24 cm3; (12)Surface Tension: 34.5 dyne/cm; (13)Flash Point: 81.1 °C; (14)Enthalpy of Vaporization: 44.69 kJ/mol; (15)Boiling Point: 210.6 °C at 760 mmHg; (16)Vapour Pressure: 0.191 mmHg at 25°C; (17)Rotatable Bond Count: 3; (18)Exact Mass: 168.058658; (19)MonoIsotopic Mass: 168.058658; (20)Topological Polar Surface Area: 26.3; (21)Heavy Atom Count: 12; (22)Complexity: 151.
Preparation of Benzoicacid, 4-fluoro-, ethyl ester: It can be obtained by ethanol and 4-Fluorobenzaldehyde Oxime. This reaction needs reagent 2-nitrobenzeneseleninic acid (2-NBSeA) and 30percent aq. H2O2 at temperature of 78 °C. The reaction time is 2 hours. The yield is 57%.
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Uses of Benzoicacid, 4-fluoro-, ethyl ester: It is used as intermediate of pharmaceuticals, pesticides and liquid crystal materials. And it can react with piperidine to get 4-piperidino-benzoic acid ethyl ester. This reaction needs solvent dimethylsulfoxide at temperature of 70 - 80 °C. The reaction time is 30 hours. The yield is 90%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should not breathe vapour and avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC)c1ccc(F)cc1
2. InChI:InChI=1/C9H9FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
3. InChIKey:UMPRJGKLMUDRHL-UHFFFAOYAH