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| CAS No.: | 187035-79-6 |
|---|---|
| Name: | ETHYL 2-CHLORO-4-(TRIFLUOROMETHYL)PYRIMIDINE-5-CARBOXYLATE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C8H6ClF3N2O2 |
| Molecular Weight: | 254.596 |
| Synonyms: | 2-chloro-4-trifluoromethyl-pyrimidine-5-carboxylic acid ethyl ester;ethyl-2-chloro-4-trifluoromethylpyrimidine-5-carboxylate;Ethyl 2-chloro-4-(trifluoromethyl)pyrimidne-5-carboxylate;2-chloro-5-ethoxycarbonyl-4-trifluoromethylpyrimidine;Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate;Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine;5-Pyrimidinecarboxylic acid,2-chloro-4-(trifluoromethyl)-,ethyl ester; |
| Density: | 1.449 g/cm3 |
| Boiling Point: | 336.18 °C at 760 mmHg |
| Flash Point: | 157.116 °C |
| Appearance: | liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 52.08000 |
| LogP: | 2.32550 |
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Specification
The IUPAC name of Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate is ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate. With the CAS registry number 187035-79-6, it is also named as 5-Pyrimidinecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, ethyl ester. The product's categories are API Intermediates; Esters; Pyrazines, Pyrimidines & Pyridazines; Building Blocks; Pyrimidine. In addition, its molecular formula is C8H6ClF3N2O2 and its molecular weight is 254.59. It is liquid. Besides, this chemical is an intermediate for life science products.
The other characteristics of Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate can be summarized as: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.622; (4)ACD/LogD (pH 7.4): 0.622; (5)ACD/BCF (pH 5.5): 1.748; (6)ACD/BCF (pH 7.4): 1.748; (7)ACD/KOC (pH 5.5): 51.906; (8)ACD/KOC (pH 7.4): 51.906; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.08 Å2; (13)Index of Refraction: 1.466; (14)Molar Refractivity: 48.716 cm3; (15)Molar Volume: 175.742 cm3; (16)Polarizability: 19.313×10-24cm3; (17)Surface Tension: 36.946 dyne/cm; (18)Density: 1.449 g/cm3; (19)Flash Point: 157.116 °C; (20)Enthalpy of Vaporization: 57.931 kJ/mol; (21)Boiling Point: 336.18 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)Cl
(2)InChI: InChI=1/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(9)14-5(4)8(10,11)12/h3H,2H2,1H3
(3)InChIKey: UDDSDBJYAMHCCW-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(9)14-5(4)8(10,11)12/h3H,2H2,1H3
(5)Std. InChIKey: UDDSDBJYAMHCCW-UHFFFAOYSA-N