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| CAS No.: | 1125-30-0 |
|---|---|
| Name: | 1,3,5-TRIMETHYL-4-NITRO-1H-PYRAZOLE |
| Molecular Structure: | |
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| Formula: | C6H9N3O2 |
| Molecular Weight: | 155.156 |
| Synonyms: | Pyrazole,1,3,5-trimethyl-4-nitro- (6CI,7CI,8CI);1,3,5-Trimethyl-4-nitropyrazole; |
| Density: | 1.306 g/cm3 |
| Melting Point: | 71.5 °C |
| Boiling Point: | 245.922 °C at 760 mmHg |
| Flash Point: | 102.531 °C |
| PSA: | 63.64000 |
| LogP: | 1.46830 |
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Specification
The 1H-Pyrazole, 1, 3, 5-trimethyl-4-nitro-, with the CAS registry number of 1125-30-0, is also known as 1, 3, 5-Trimethyl-4-nitro-1H-pyrazole. This chemical's molecular formula is C6H9N3O2 and molecular weight is 155.15. What's more, its IUPAC name is 1, 3, 5-Trimethyl-4-nitropyrazole. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties about 1H-Pyrazole, 1, 3, 5-trimethyl-4-nitro- are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 14.935; (5)ACD/KOC (pH 7.4): 14.935; (6)#H bond acceptors: 5; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 63.64 Å2; (10)Index of Refraction: 1.584; (11)Molar Refractivity: 39.758 cm3; (12)Molar Volume: 118.777 cm3; (13)Surface Tension: 45.213 dyne/cm; (14)Density: 1.306 g/cm3; (15)Flash Point: 102.531 °C; (16)Enthalpy of Vaporization: 46.347 kJ/mol; (17)Boiling Point: 245.922 °C at 760 mmHg; (18)Vapour Pressure: 0.044 mmHg at 25 °C.
Preparation of 1H-Pyrazole, 1, 3, 5-trimethyl-4-nitro-: this chemical is prepared by reaction of 1, 3-Dimethyl-4-nitro-1H-pyrazole with Methyllithium. The reaction needs solvent Diethyl ether. The reaction time is 1 hour with reaction temperature of 0 °C. The yield is about 45 %.
Uses of 1H-Pyrazole, 1, 3, 5-trimethyl-4-nitro-: it is used to produce other chemicals. For example, it is used to produce 4-Hydroxyimino-1, 3, 5-trimethyl-5-phenyl-2-pyrazoline. The reaction needs solvent Diethyl ether. The reaction time is 1.5 hours with reaction temperature of 0 °C. The yield is about 58 %.
You can still convert the following datas into molecular structure:
(1) SMILES: Cc1c(c(n(n1)C)C)[N+](=O)[O-]
(2) InChI: InChI=1/C6H9N3O2/c1-4-6(9(10)11)5(2)8(3)7-4/h1-3H3
(3) InChIKey: YSZYFGMARJFMJK-UHFFFAOYAF
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 410mg/kg (410mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Farmakologiya i Toksikologiya Vol. 28, Pg. 670, 1965. |