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| CAS No.: | 7597-18-4 |
|---|---|
| Name: | 6-Nitroindazole |
| Molecular Structure: | |
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|
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| Formula: | C7H5N3O2 |
| Molecular Weight: | 163.136 |
| Synonyms: | Indazole,6-nitro- (5CI);6-Nitro-1H-indazole;6-Nitroisoindazole;BRN 0007812;NSC 56816; |
| EINECS: | 231-500-9 |
| Density: | 1.525 g/cm3 |
| Melting Point: | 180-182 °C(lit.) |
| Boiling Point: | 383.3 °C at 760 mmHg |
| Flash Point: | 185.6 °C |
| Appearance: | yellow powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38-40-68 |
| Safety: | 26-27-36/37/39 |
| PSA: | 74.50000 |
| LogP: | 1.99430 |
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Specification
The 1H-Indazole, 6-nitro-, with the CAS registry number 7597-18-4, is also known as 6-Nitroisoindazole. It belongs to the product categories of Heterocyclic Compounds; All Inhibitors; Indazoles; Inhibitors; Nitric Oxide Reagents; Building Blocks; Heterocyclic Building Blocks. Its EINECS number is 231-500-9. This chemical's molecular formula is C7H5N3O2 and molecular weight is 163.13. What's more, its systematic name is 6-nitro-1H-indazole. Its classification code Mutation data. It is a anticonvulsant. Its raw materials are Acetic acid glacial; Sodium nitrite; 2-Methyl-5-nitroaniline.
Physical properties of 1H-Indazole, 6-nitro- are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.66; (6)ACD/BCF (pH 7.4): 21.65; (7)ACD/KOC (pH 5.5): 314.51; (8)ACD/KOC (pH 7.4): 314.45; (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.
Preparation of 1H-Indazole, 6-nitro-: this chemical can be prepared by 2-methyl-5-nitro-aniline. This reaction will need reagents NaNO2, AC2O and solvent H2O with the reaction time of 4 hours. The yield is about 90%.
Uses of 1H-Indazole, 6-nitro-: it can be used to produce 3-chloro-6-nitro-1(2)H-indazole at the temperature of 80 °C. It will need reagent chlorine and solvent acetic acid with the reaction time of 30 min. The yield is about 90%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. It has a limited evidence of a carcinogenic effect and has a possible risk of irreversible effects. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You must take off immediately all contaminated clothing. 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)InChI: InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)
(2)InChIKey: ORZRMRUXSPNQQL-UHFFFAOYSA-N
(3)Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])NN=C2