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| CAS No.: | 72850-79-4 |
|---|---|
| Name: | 2-BROMO-4-(TRIFLUOROMETHYL)THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C7H5BrF3NO2S |
| Molecular Weight: | 304.087 |
| Synonyms: | Ethyl2-bromo-4-trifluoromethyl-1,3-thiazole-5-carboxylate; |
| Density: | 1.725 g/cm3 |
| Melting Point: | 75.5-76.5 °C(Solv: ligroine (8032-32-4)) |
| Boiling Point: | 303.561 °C at 760 mmHg |
| Flash Point: | 137.389 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 67.43000 |
| LogP: | 3.10110 |
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- Total:28 Page 1 of 1 1
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Specification
This chemical is called 5-Thiazolecarboxylic acid, 2-bromo-4-(trifluoromethyl)-, ethyl ester, and its systematic name is ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate. With the molecular formula of C7H5BrF3NO2S, its molecular weight is 304.08. The CAS registry number of this chemical is 72850-79-4. Additionally, its product category is Thiazole.
Other characteristics of the 5-Thiazolecarboxylic acid, 2-bromo-4-(trifluoromethyl)-, ethyl ester can be summarised as followings: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 229; (6)ACD/BCF (pH 7.4): 229; (7)ACD/KOC (pH 5.5): 1703; (8)ACD/KOC (pH 7.4): 1703; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.43 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 51.805 cm3; (15)Molar Volume: 176.231 cm3; (16)Polarizability: 20.537×10-24cm3; (17)Surface Tension: 37.78 dyne/cm; (18)Density: 1.725 g/cm3; (19)Flash Point: 137.389 °C; (20)Enthalpy of Vaporization: 54.386 kJ/mol; (21)Boiling Point: 303.561 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: FC(F)(F)c1nc(Br)sc1C(=O)OCC
2.InChI: InChI=1/C7H5BrF3NO2S/c1-2-14-5(13)3-4(7(9,10)11)12-6(8)15-3/h2H2,1H3
3.InChIKey: XPAISTXWPBHIMZ-UHFFFAOYAH