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| CAS No.: | 2075-46-9 |
|---|---|
| Name: | 4-Nitropyrazole |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C3H3N3O2 |
| Molecular Weight: | 113.076 |
| Synonyms: | Pyrazole,4-nitro- (6CI,7CI,8CI);4-Nitro-1H-pyrazole; |
| EINECS: | 212-146-4 |
| Density: | 1.553 g/cm3 |
| Melting Point: | 160-164 ºC |
| Boiling Point: | 333.962 ºC at 760 mmHg |
| Flash Point: | 155.775 ºC |
| Appearance: | pale white crystal powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 22-41 |
| Safety: | 26-39 |
| PSA: | 74.50000 |
| LogP: | 0.84110 |
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Specification
The 1H-Pyrazole, 4-nitro-, with the CAS registry number 2075-46-9, is also known as 4-Nitropyrazole. It belongs to the product categories of Building Blocks; Heterocyclic Building Blocks; Pyrazoles. This chemical's molecular formula is C3H3N3O2 and molecular weight is 113.07. What's more, both its IUPAC name and systematic name are the same which is called 4-Nitro-1H-pyrazole. It should be stored in a cool, dry and well-ventilated place.
Physical properties about 1H-Pyrazole, 4-nitro- are: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.458; (4)ACD/LogD (pH 7.4): 0.455; (5)ACD/BCF (pH 5.5): 1.312; (6)ACD/BCF (pH 7.4): 1.304; (7)ACD/KOC (pH 5.5): 42.26; (8)ACD/KOC (pH 7.4): 42.019; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 74.5 Å2; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 25.323 cm3; (15)Molar Volume: 72.821 cm3; (16)Surface Tension: 78.142 dyne/cm; (17)Density: 1.553 g/cm3; (18)Flash Point: 155.775 °C; (19)Enthalpy of Vaporization: 55.4 kJ/mol; (20)Boiling Point: 333.962 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of 1H-Pyrazole, 4-nitro-: this chemical can be prepared by 3,5-Dinitro-1H-pyridin-2-one. This reaction needs reagent hydrazine hydrate at temperature of 90-95 °C. The reaction time is 7 hours. The yield is 87 %.
Uses of 1H-Pyrazole, 4-nitro-: it is used to produce other chemicals. For example, it can react with 4-Nitro-1H-pyrazole to get 2-(4-Nitro-pyrazol-1-yl)-pyridine. The reaction occurs with reagent K2CO3 and other condition of heating for 24 hours. The yield is 48 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. It is harmful if swallowed and it has serious damage to eyes. Therefore, you should wear suitable eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: c1c(cn[nH]1)N(=O)=O
(2) InChI: InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)
(3) InChIKey: XORHNJQEWQGXCN-UHFFFAOYSA-N