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| CAS No.: | 155377-19-8 |
|---|---|
| Name: | ETHYL 3-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXYLATE |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C7H7F3N2O2 |
| Molecular Weight: | 208.14 |
| Synonyms: | 3-Trifluoromethyl-1H-pyrazole-4-carboxylicacid ethyl ester;Ethyl3-trifluoromethylpyrazole-4-carboxylate; |
| Density: | 1.397 g/cm3 |
| Melting Point: | 145 °C |
| Boiling Point: | 301.3 °C at 760 mmHg |
| Flash Point: | 136 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 54.98000 |
| LogP: | 1.60520 |
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Specification
The Ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is an organic compound with the formula C7H7F3N2O2. The systematic name of this chemical is ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate. With the CAS registry number 155377-19-8, it is also named as 1H-Pyrazole-4-carboxylic acid, 3-(trifluoromethyl)-, ethyl ester. The product's categories are Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides; Esters; Pyrazoles & Triazoles; Building Blocks; Heterocyclic Building Blocks; Pyrazoles. Besides, it should be stored in closed, cool, dry place.
Physical properties about Ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate are: (1)ACD/LogP: 1.80; (2)ACD/LogD (pH 5.5): 1.8; (3)ACD/LogD (pH 7.4): 1.74; (4)ACD/BCF (pH 5.5): 13.67; (5)ACD/BCF (pH 7.4): 12.06; (6)ACD/KOC (pH 5.5): 226.14; (7)ACD/KOC (pH 7.4): 199.54; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 44.12 Å2; (12)Index of Refraction: 1.451; (13)Molar Refractivity: 40.16 cm3; (14)Molar Volume: 148.8 cm3; (15)Polarizability: 15.92×10-24cm3; (16)Surface Tension: 35.2 dyne/cm; (17)Density: 1.397 g/cm3; (18)Flash Point: 136 °C; (19)Enthalpy of Vaporization: 54.15 kJ/mol; (20)Boiling Point: 301.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00106 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 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: O=C(OCC)c1cnnc1C(F)(F)F
(2)InChI: InChI=1/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
(3)InChIKey: VYXIHSAEOXPAEY-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
(5)Std. InChIKey: VYXIHSAEOXPAEY-UHFFFAOYSA-N