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| CAS No.: | 122894-73-9 |
|---|---|
| Name: | Ethyl 2,3,4,5-tetrafluorobenzoate |
| Article Data: | 2 |
| Cas Database | |
| Molecular Structure: | |
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|
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| Formula: | C9H6F4O2 |
| Molecular Weight: | 222.139 |
| Synonyms: | 2,3,4,5-Tetrafluorobenzoicacid ethyl ester;Ethyl 2,3,4,5-tetrafluorobenzoate; |
| Density: | 1.382 g/cm3 |
| Boiling Point: | 238.6 °C at 760 mmHg |
| Flash Point: | 95.3 °C |
| Appearance: | white crystal powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 2.41970 |
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Specification
The systematic name of Ethyl 2,3,4,5-tetrafluorobenzoate is ethyl 2,3,4,5-tetrafluorobenzoate. With the CAS registry number 122894-73-9, it is also named as 2,3,4,5-Tetrafluoro-benzoic acid ethyl ester. The product's categories are Aromatic Esters; Benzoic acid. In addition, its molecular formula is C9H6F4O2 and its molecular weight is 222.14. This chemical should be stored in sealed container in a cool and dry place. And you should ensure that workplaces have good ventilated or exhaust devices.
The other characteristics of Ethyl 2,3,4,5-tetrafluorobenzoate can be summarized as: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 100.84; (6)ACD/BCF (pH 7.4): 100.84; (7)ACD/KOC (pH 5.5): 945.8; (8)ACD/KOC (pH 7.4): 945.8; (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: 1.443; (14)Molar Refractivity: 42.63 cm3; (15)Molar Volume: 160.6 cm3; (16)Polarizability: 16.9×10-24cm3; (17)Surface Tension: 31.4 dyne/cm; (18)Density: 1.382 g/cm3; (19)Flash Point: 95.3 °C; (20)Enthalpy of Vaporization: 47.54 kJ/mol; (21)Boiling Point: 238.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0421 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1c(cc(F)c(F)c1F)C(=O)OCC
(2)InChI: InChI=1/C9H6F4O2/c1-2-15-9(14)4-3-5(10)7(12)8(13)6(4)11/h3H,2H2,1H3
(3)InChIKey: SBHMXBYMQZRRLC-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C9H6F4O2/c1-2-15-9(14)4-3-5(10)7(12)8(13)6(4)11/h3H,2H2,1H3
(5)Std. InChIKey: SBHMXBYMQZRRLC-UHFFFAOYSA-N