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| CAS No.: | 61241-07-4 |
|---|---|
| Name: | 4-NITRO-1H-PYRAZOLE-3-CARBONITRILE |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C4H2N4O2 |
| Molecular Weight: | 138.085 |
| Synonyms: | 4-nitropyrazole-3-carbonitrile;4-nitro-1H-pyrazole-3-carbonitrile; |
| Density: | 1.63 g/cm3 |
| Boiling Point: | 468.3 °C at 760 mmHg |
| Flash Point: | 237 °C |
| PSA: | 98.29000 |
| LogP: | 0.71278 |
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- Total:19 Page 1 of 1 1
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Specification
The 1H-Pyrazole-3-carbonitrile,4-nitro-, with the CAS registry number 61241-07-4, is also known as 4-Nitropyrazole-3-carbonitrile. It belongs to the product category of Nitro. This chemical's molecular formula is C4H2N4O2 and molecular weight is 138.08. What's more, its IUPAC name is 4-nitro-1H-pyrazole-5-carbonitrile.
Physical properties of 1H-Pyrazole-3-carbonitrile,4-nitro- are: (1)ACD/LogP: -0.02; (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): 9.07; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 87.43 Å2; (11)Index of Refraction: 1.602; (12)Molar Refractivity: 29.07 cm3; (13)Molar Volume: 84.6 cm3; (14)Polarizability: 11.52×10-24cm3; (15)Surface Tension: 98.9 dyne/cm; (16)Density: 1.63 g/cm3; (17)Flash Point: 237 °C; (18)Enthalpy of Vaporization: 73.04 kJ/mol; (19)Boiling Point: 468.3 °C at 760 mmHg; (20)Vapour Pressure: 6.08E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cnnc1C#N
(2)Std. InChI: InChI=1S/C4H2N4O2/c5-1-3-4(8(9)10)2-6-7-3/h2H,(H,6,7)
(3)Std. InChIKey: BLSWMOIYTDLKTA-UHFFFAOYSA-N