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Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate

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Name

Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate

EINECS N/A
CAS No. 916791-97-4 Density 1.077 g/cm3
PSA 54.98000 LogP 1.88390
Solubility N/A Melting Point N/A
Formula C10H16N2O2 Boiling Point 322.3 °C at 760 mmHg
Molecular Weight 196.249 Flash Point 148.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 916791-97-4 (Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate) Hazard Symbols N/A
Synonyms

1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-, ethyl ester;3-tert-Butyl-1H-pyrazole-5-carboxylic acid ethyl ester;Ethyl 5-(1,1-dimethylethyl)-1H-pyrazole-3-carboxylate;

Article Data 17

Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate Specification

The CAS registry number of Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate is 916791-97-4. The IUPAC name is ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate. In addition, the molecular formula is C10H16N2O2 and the molecular weight is 196.2462. It should be stored in a cool and dry place.

Physical properties about Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate are: (1)ACD/LogP: 2.52 ; (2)ACD/LogD (pH 5.5): 2.51; (3)ACD/LogD (pH 7.4): 2.51; (4)ACD/BCF (pH 5.5): 47.98; (5)ACD/BCF (pH 7.4): 47.98; (6)ACD/KOC (pH 5.5): 555.82; (7)ACD/KOC (pH 7.4): 555.81; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 44.12 Å2; (12)Index of Refraction: 1.5; (13)Molar Refractivity: 53.57 cm3; (14)Molar Volume: 182 cm3; (15)Polarizability: 21.23 ×10-24cm3; (16)Surface Tension: 38.5 dyne/cm; (17)Density: 1.077 g/cm3; (18)Flash Point: 148.7 °C; (19)Enthalpy of Vaporization: 56.42 kJ/mol; (20)Boiling Point: 322.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000281 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1nnc(c1)C(C)(C)C
(2)InChI: InChI=1/C10H16N2O2/c1-5-14-9(13)7-6-8(12-11-7)10(2,3)4/h6H,5H2,1-4H3,(H,11,12)
(3)InChIKey: RCXMILPYEKVQLB-UHFFFAOYAK

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