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33090-46-9

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Basic Information
CAS No.: 33090-46-9
Name: diMethyl1H-pyrazole-3,4-dicarboxylate
Molecular Structure:
Molecular Structure of 33090-46-9 (diMethyl1H-pyrazole-3,4-dicarboxylate)
Formula: C7H8N2O4
Molecular Weight: 184.152
Synonyms: 1H-Pyrazole-3,4-dicarboxylic acid, dimethyl ester;
Density: 1.346 g/cm3
Boiling Point: 304.018 °C at 760 mmHg
Flash Point: 137.666 °C
PSA: 81.28000
LogP: -0.01710
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Specification

The Dimethyl 2H-pyrazole-3,4-dicarboxylate, with the CAS registry number 33090-46-9, is also known as 1H-Pyrazole-3,4-dicarboxylic acid, dimethyl ester. This chemical's molecular formula is C7H8N2O4 and molecular weight is 184.05. What's more, its systematic name is called Dimethyl 1H-pyrazole-4,5-dicarboxylate.

Physical properties about Dimethyl 2H-pyrazole-3,4-dicarboxylate are: (1)ACD/LogP: 0.348; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): 0.32; (5)ACD/BCF (pH 5.5): 1.08; (6)ACD/BCF (pH 7.4): 1.02; (7)ACD/KOC (pH 5.5): 36.82; (8)ACD/KOC (pH 7.4): 34.83; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.28 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 42.324 cm3; (15)Molar Volume: 136.765 cm3; (16)Polarizability: 16.778×10-24cm3; (17)Surface Tension: 53.99 dyne/cm; (18)Density: 1.346 g/cm3; (19)Flash Point: 137.666 °C; (20)Enthalpy of Vaporization: 54.435 kJ/mol; (21)Boiling Point: 304.018 °C at 760 mmHg; (22)Vapour Pressure: 0.00100 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1cnnc1C(=O)OC
(2) InChI: InChI=1S/C7H8N2O4/c1-12-6(10)4-3-8-9-5(4)7(11)13-2/h3H,1-2H3,(H,8,9)
(3) InChIKey: MBPCNHQXWVYNJQ-UHFFFAOYSA-N