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27116-86-5

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Basic Information
CAS No.: 27116-86-5
Name: 1H-Pyrazole-3-carboxylic acid, 5-methyl-4-nitro-, methyl ester
Molecular Structure:
Molecular Structure of 27116-86-5 (1H-Pyrazole-3-carboxylic acid, 5-methyl-4-nitro-, methyl ester)
Formula: C6H7N3O4
Molecular Weight: 185.139
Synonyms: Pyrazole-3-carboxylicacid, 5-methyl-4-nitro-, methyl ester (8CI);
Density: 1.457 g/cm3
Boiling Point: 366.1 °C at 760 mmHg
Flash Point: 175.2 °C
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Specification

The CAS register number of 1H-Pyrazole-3-carboxylicacid, 5-methyl-4-nitro-, methyl ester is 27116-86-5. It also can be called as Pyrazole-3-carboxylicacid, 5-methyl-4-nitro-, methyl ester (8CI) and the systematic name about this chemical is methyl 5-methyl-4-nitro-1H-pyrazole-3-carboxylate. The molecular formula about this chemical is C6H7N3O4 and the molecular weight is 185.13928.

Physical properties about 1H-Pyrazole-3-carboxylicacid, 5-methyl-4-nitro-, methyl ester are: (1)ACD/LogP: 0.76; (2)ACD/LogD (pH 5.5): 0.75; (3)ACD/LogD (pH 7.4): 0.37; (4)ACD/BCF (pH 5.5): 2.18; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 60.44; (7)ACD/KOC (pH 7.4): 25.26; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 89.94 Å2; (12)Index of Refraction: 1.574; (13)Molar Refractivity: 41.92 cm3; (14)Molar Volume: 126.9 cm3; (15)Polarizability: 16.61x10-24cm3; (16)Surface Tension: 63.8 dyne/cm; (17)Density: 1.457 g/cm3; (18)Flash Point: 175.2 °C; (19)Enthalpy of Vaporization: 61.25 kJ/mol; (20)Boiling Point: 366.1 °C at 760 mmHg; (21)Vapour Pressure: 1.49E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(nnc1C)C(=O)OC
(2)InChI: InChI=1/C6H7N3O4/c1-3-5(9(11)12)4(8-7-3)6(10)13-2/h1-2H3,(H,7,8)
(3)InChIKey: TVGRKMJIBFUENI-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C6H7N3O4/c1-3-5(9(11)12)4(8-7-3)6(10)13-2/h1-2H3,(H,7,8)
(5)Std. InChIKey: TVGRKMJIBFUENI-UHFFFAOYSA-N