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56079-16-4

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Basic Information
CAS No.: 56079-16-4
Name: Ethyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate
Article Data: 3
Molecular Structure:
Molecular Structure of 56079-16-4 (Ethyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate)
Formula: C9H14N2O2
Molecular Weight: 182.22
Synonyms: 4-(Ethoxycarbonyl)-1,3,5-trimethyl-1H-pyrazole;
Density: 1.1 g/cm3
Melting Point: 35-37℃
Boiling Point: 250.4 °C at 760 mmHg
Flash Point: 105.3 °C
PSA: 44.12000
LogP: 1.21360
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Specification

The Ethyl 1, 3, 5-trimethyl-1H-pyrazole-4-carboxylate, with the CAS registry number 56079-16-4, is also known as 4-(Ethoxycarbonyl)-1, 3, 5-trimethyl-1H-pyrazole. This chemical's molecular formula is C9H14N2O2 and molecular weight is 182.22. What's more, its systematic name is Ethyl 1, 3, 5-trimethyl-1H-pyrazole-4-carboxylate.

Physical properties about Ethyl 1, 3, 5-trimethyl-1H-pyrazole-4-carboxylate are: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.6; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 9.62; (6)ACD/BCF (pH 7.4): 9.62; (7)ACD/KOC (pH 5.5): 175.94; (8)ACD/KOC (pH 7.4): 175.95; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 49.98 cm3; (15)Molar Volume: 164.7 cm3; (16)Polarizability: 19.81×10-24 cm3; (17)Surface Tension: 33.3 dyne/cm; (18)Density: 1.1 g/cm3; (19)Flash Point: 105.3 °C; (20)Enthalpy of Vaporization: 48.77 kJ/mol; (21)Boiling Point: 250.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0216 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1c(nn(c1C)C)C
(2) InChI: InChI=1/C9H14N2O2/c1-5-13-9(12)8-6(2)10-11(4)7(8)3/h5H2,1-4H3
(3) InChIKey: FNZSSAPYUITUIX-UHFFFAOYAP