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| CAS No.: | 98534-76-0 |
|---|---|
| Name: | ETHYL 5-CHLORO-1-PHENYL PYRAZOLE-4-CARBOXYLATE |
| Molecular Structure: | |
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| Formula: | C12H11ClN2O2 |
| Molecular Weight: | 250.685 |
| Synonyms: | ETHYL 5-CHLORO-1-PHENYL PYRAZOLE-4-CARBOXYLATE;5-Chloro-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester;ethyl 5-chloro-1-phenyl-1H-pyrazole-4-carboxylate |
| Density: | 1.276 g/cm3 |
| Boiling Point: | 362.486 °C at 760 mmHg |
| Flash Point: | 173.026 °C |
| PSA: | 44.12000 |
| LogP: | 2.70240 |
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Specification
The 5-Chloro-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester, with the CAS registry number 98534-76-0, is also known as 1H-Pyrazole-4-carboxylic acid, 5-chloro-1-phenyl-, ethyl ester. This chemical's molecular formula is C12H11ClN2O2 and molecular weight is 250.68. Its systematic name is called ethyl 5-chloro-1-phenyl-1H-pyrazole-4-carboxylate.
Physical properties of 5-Chloro-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester: (1)ACD/LogP: 2.69; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 96; (5)ACD/BCF (pH 7.4): 96; (6)ACD/KOC (pH 5.5): 912; (7)ACD/KOC (pH 7.4): 912; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.591; (11)Molar Refractivity: 66.416 cm3; (12)Molar Volume: 196.515 cm3; (13)Surface Tension: 44.698 dyne/cm; (14)Density: 1.276 g/cm3; (15)Flash Point: 173.026 °C; (16)Enthalpy of Vaporization: 60.844 kJ/mol; (17)Boiling Point: 362.486 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.
Preparation of 5-Chloro-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester: this chemical can be prepared by 5-amino-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester. This reaction will need reagent nitrosyl chloride and solvent CHCl3. The yield is about 67%.
Uses of 5-Chloro-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester: it can be used to produce 5-cyano-1-phenyl-1H-pyrazole-4-carboxylic acid, ethyl ester with hydrocyanic acid; sodium salt. This reaction will need solvent dimethylformamide. The yield is about 80%.
You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c2cnn(c1ccccc1)c2Cl
(2)InChI: InChI=1/C12H11ClN2O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2H2,1H3
(3)InChIKey: KVZBBMIDKLDXQP-UHFFFAOYAU