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Basic Information
CAS No.: 139308-53-5
Name: Ethyl 1-tert-butyl-1H-pyrazole-4-carboxylate
Article Data: 2
Molecular Structure:
Molecular Structure of 139308-53-5 (Ethyl 1-tert-butyl-1H-pyrazole-4-carboxylate)
Formula: C10H16N2O2
Molecular Weight: 196.2462
Synonyms: ethyl 1-tert-butyl-1H-pyrazole-4-carboxylate;
Density: 1.054 g/cm3
Boiling Point: 273.558 °C at 760 mmHg
Flash Point: 119.244 °C
PSA: 44.12000
LogP: 1.81480
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Specification

The Ethyl 1-tert-butyl-1H-pyrazole-4-carboxylate has CAS registry number 139308-53-5. This chemical's molecular formula is C10H16N2O2 and molecular weight is 196.2462. What's more, its systematic name is Ethyl 1-tert-butyl-1H-pyrazole-4-carboxylate.

Physical properties about Ethyl 1-tert-butyl-1H-pyrazole-4-carboxylate are: (1)ACD/LogP: 1.44; (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): 16; (6)ACD/BCF (pH 7.4): 16; (7)ACD/KOC (pH 5.5): 259; (8)ACD/KOC (pH 7.4): 259; (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: 1.504; (14)Molar Refractivity: 55.123 cm3; (15)Molar Volume: 186.219 cm3; (16)Polarizability: 21.853×10-24 cm3; (17)Surface Tension: 33.852 dyne/cm; (18)Density: 1.054 g/cm3; (19)Flash Point: 119.244 °C; (20)Enthalpy of Vaporization: 51.191 kJ/mol; (21)Boiling Point: 273.558 °C at 760 mmHg; (22)Vapour Pressure: 0.006 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1cn(nc1)C(C)(C)C
(2) InChI: InChI=1/C10H16N2O2/c1-5-14-9(13)8-6-11-12(7-8)10(2,3)4/h6-7H,5H2,1-4H3
(3) InChIKey: RDYBTTCDGUWPKW-UHFFFAOYAO