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| CAS No.: | 720-01-4 |
|---|---|
| Name: | Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate |
| Molecular Structure: | |
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|
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| Formula: | C8H6ClF3N2O2 |
| Molecular Weight: | 254.596 |
| Synonyms: | 4-Chloro-5-ethoxycarbonyl-2-trifluoromethylpyrimidine;Ethyl 2-trifluoromethyl-4-chloropyrimidine-5-carboxylate;Ethyl4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate; |
| EINECS: | 672-018-2 |
| Density: | 1.449 g/cm3 |
| Melting Point: | 36 °C |
| Boiling Point: | 230.647 °C at 760 mmHg |
| Flash Point: | 93.292 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-37/39 |
| PSA: | 52.08000 |
| LogP: | 2.32550 |
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Specification
The CAS register number of Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate is 720-01-4. It also can be called as 5-Pyrimidinecarboxylic acid, 4-chloro-2-(trifluoromethyl)-, ethyl ester and the IUPAC name about this chemical is ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate. The molecular formula about this chemical is C8H6ClF3N2O2 and the molecular weight is 254.59. It belongs to the following product categories, such as Esters; Pyrazines, Pyrimidines & Pyridazines; Pyrazines, Pyrimidines & Pyridazines and so on.
Physical properties about Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate are: (1)ACD/LogP: 2.23; (2)ACD/LogD (pH 5.5): 2.227; (3)ACD/LogD (pH 7.4): 2.227; (4)ACD/BCF (pH 5.5): 29.032; (5)ACD/BCF (pH 7.4): 29.032; (6)ACD/KOC (pH 5.5): 387.92; (7)ACD/KOC (pH 7.4): 387.92; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 52.08Å2; (11)Index of Refraction: 1.466; (12)Molar Refractivity: 48.716 cm3; (13)Molar Volume: 175.742 cm3; (14)Polarizability: 19.313x10-24cm3; (15)Surface Tension: 36.946 dyne/cm; (16)Enthalpy of Vaporization: 46.729 kJ/mol; (17)Boiling Point: 230.647 °C at 760 mmHg; (18)Vapour Pressure: 0.065 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1cnc(nc1Cl)C(F)(F)F
(2)InChI: InChI=1/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(8(10,11)12)14-5(4)9/h3H,2H2,1H3
(3)InChIKey: DSULCDCBENGHAX-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(8(10,11)12)14-5(4)9/h3H,2H2,1H3
(5)Std. InChIKey: DSULCDCBENGHAX-UHFFFAOYSA-N