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21733-00-6

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Basic Information
CAS No.: 21733-00-6
Name: Methyl 3-nitro-1H-1,2,4-triazole-5-carboxylate
Article Data: 2
Molecular Structure:
Molecular Structure of 21733-00-6 (Methyl 3-nitro-1H-1,2,4-triazole-5-carboxylate)
Formula: C4H4N4O4
Molecular Weight: 172.1
Synonyms: Methyl 3-nitro-1H-1,2,4-triazole-5-carboxylate;
Density: 1.655 g/cm3
Boiling Point: 428.3 °C at 760 mmHg
Flash Point: 212.8 °C
PSA: 113.69000
LogP: 0.02270
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Specification

The 1H-1,2,4-Triazole-3-carboxylic acid, 3-nitro-, methyl ester has the CAS registry number 21733-00-6. This chemical's molecular formula is C4H4N4O4 and molecular weight is 172.1. What's more, its systematic name is methyl 3-nitro-1H-1,2,4-triazole-5-carboxylate.

Physical properties of 1H-1,2,4-Triazole-3-carboxylic acid, 3-nitro-, methyl ester are: (1)ACD/LogP: -0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 8; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 102.83 Å2; (11)Index of Refraction: 1.592; (12)Molar Refractivity: 35.18 cm3; (13)Molar Volume: 103.9 cm3; (14)Polarizability: 13.94×10-24cm3; (15)Surface Tension: 84.9 dyne/cm; (16)Density: 1.655 g/cm3; (17)Flash Point: 212.8 °C; (18)Enthalpy of Vaporization: 68.34 kJ/mol; (19)Boiling Point: 428.3 °C at 760 mmHg; (20)Vapour Pressure: 1.53E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=NC(=NN1)[N+](=O)[O-]
(2)InChI: InChI=1S/C4H4N4O4/c1-12-3(9)2-5-4(7-6-2)8(10)11/h1H3,(H,5,6,7)
(3)InChIKey: YYOJQHLOAOGWKJ-UHFFFAOYSA-N