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| CAS No.: | 18213-77-9 |
|---|---|
| Name: | 1-METHYL-5-NITRO-1H-PYRAZOLE-4-CARBOXYLIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C5H5N3O4 |
| Molecular Weight: | 171.112 |
| Synonyms: | Pyrazole-4-carboxylicacid, 1-methyl-5-nitro- (8CI);1-Methyl-5-nitro-1H-pyrazole-4-carboxylic acid;1-Methyl-5-nitropyrazole-4-carboxylic acid;NSC 113107; |
| Density: | 1.72 g/cm3 |
| Boiling Point: | 399 °C at 760 mmHg |
| Flash Point: | 195.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 100.94000 |
| LogP: | 0.54970 |
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Specification
The 1-Methyl-5-nitropyrazole-4-carboxylic acid, with the cas registry number 18213-77-9, has the systematic name of 1-methyl-5-nitro-1H-pyrazole-4-carboxylic acid. And the molecular formula of the chemical is C5H5N3O4.
The characteristics of this chemical are as followings: (1)ACD/LogP: -0.49; (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: 7; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 89.94 Å2; (11)Index of Refraction: 1.675; (12)Molar Refractivity: 37.22 cm3; (13)Molar Volume: 99 cm3; (14)Polarizability: 14.75×10-24cm3; (15)Surface Tension: 79.4 dyne/cm; (16)Density: 1.72 g/cm3; (17)Flash Point: 195.1 °C; (18)Enthalpy of Vaporization: 68.52 kJ/mol; (19)Boiling Point: 399 °C at 760 mmHg; (20)Vapour Pressure: 4.39E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1c(C(=O)O)cnn1C
(2)InChI: InChI=1/C5H5N3O4/c1-7-4(8(11)12)3(2-6-7)5(9)10/h2H,1H3,(H,9,10)
(3)InChIKey: XLSBYMROSSRRAV-UHFFFAOYAI