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CAS No.: | 2942-40-7 |
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Name: | 4-Nitro-1H-indazole |
Article Data: | 60 |
Molecular Structure: | |
Formula: | C7H5N3O2 |
Molecular Weight: | 163.136 |
Synonyms: | 4-Nitroindazole;NSC 96892;1H-Indazole, 4-nitro- (8CI)(9CI); |
Density: | 1.525 g/cm3 |
Melting Point: | 199-203 °C |
Boiling Point: | 383.3 °C at 760 mmHg |
Flash Point: | 185.6 °C |
Appearance: | light yellow powder |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 74.50000 |
LogP: | 1.99430 |
The 1H-Indazole, 4-nitro-, with the CAS registry number 2942-40-7, is also known as 4-Nitroindazole. It belongs to the product category of Indazoles. This chemical's molecular formula is C7H5N3O2 and molecular weight is 163.13. What's more, its systematic name is 4-nitro-1H-indazole. It is commonly used as pharmaceutical intermediates.
Physical properties of 1H-Indazole, 4-nitro- are: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.55; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 8.87; (6)ACD/BCF (pH 7.4): 8.87; (7)ACD/KOC (pH 5.5): 166.04; (8)ACD/KOC (pH 7.4): 166.01; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 63.64 Å2; (13)Index of Refraction: 1.74; (14)Molar Refractivity: 43.16 cm3; (15)Molar Volume: 106.9 cm3; (16)Polarizability: 17.11×10-24cm3; (17)Surface Tension: 80.5 dyne/cm; (18)Density: 1.525 g/cm3; (19)Flash Point: 185.6 °C; (20)Enthalpy of Vaporization: 60.71 kJ/mol; (21)Boiling Point: 383.3 °C at 760 mmHg; (22)Vapour Pressure: 9.79E-06 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc2c1cnn2
(2)Std. InChI: InChI=1S/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9)
(3)Std. InChIKey: WBTVZVUYPVQEIF-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03515. |