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CAS No.: | 112779-13-2 |
---|---|
Name: | Ethyl 1-tert-butyl-5-chloro-1H-pyrazole-4-carboxylate |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H15ClN2O2 |
Molecular Weight: | 230.69 |
Synonyms: | trifluoromethyl |
Density: | 1.18 g/cm3 |
Boiling Point: | 300.389 °C at 760 mmHg |
Flash Point: | 135.471 °C |
Appearance: | white crystalline power |
PSA: | 44.12000 |
LogP: | 2.46820 |
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This chemical is called Ethyl 1-tert-butyl-5-chloro-1H-pyrazole-4-carboxylate, and it's also named as 1-tert-Butyl-5-chloro-1H-pyrazole-4-carboxylic acid ethyl ester. With the molecular formula of C10H15ClN2O2, its molecular weight is 230.69. The CAS registry number of this chemical is 112779-13-2.
Other characteristics of the Ethyl 1-tert-butyl-5-chloro-1H-pyrazole-4-carboxylate can be summarised as followings: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 27; (6)ACD/BCF (pH 7.4): 27; (7)ACD/KOC (pH 5.5): 370; (8)ACD/KOC (pH 7.4): 370; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 59.724 cm3; (15)Molar Volume: 195.566 cm3; (16)Polarizability: 23.676×10-24cm3; (17)Surface Tension: 35.698 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 135.471 °C; (20)Enthalpy of Vaporization: 54.045 kJ/mol; (21)Boiling Point: 300.389 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C
Production method of this chemical: The Ethyl 1-tert-butyl-5-chloro-1H-pyrazole-4-carboxylate could be obtained by the reactant of 5-amino-1-tert-butyl-1H-pyrazole-4-carboxylic acid ethyl ester. This reaction needs the reagent of HCl (g), nitrosyl chloride, and the solvent of CHCl3. The yield is 88 %. In addition, this reaction should be taken for 30 minutes at ambient temperature.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1cnn(c1Cl)C(C)(C)C
2.InChI: InChI=1/C10H15ClN2O2/c1-5-15-9(14)7-6-12-13(8(7)11)10(2,3)4/h6H,5H2,1-4H3
3.InChIKey: UGWXIBZPXNDLSS-UHFFFAOYAF