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| CAS No.: | 61346-19-8 |
|---|---|
| Name: | 1,2-DIHYDRO-5-NITROINDAZOL-3-ONE |
| Molecular Structure: | |
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| Formula: | C7H5N3O3 |
| Molecular Weight: | 179.135 |
| Synonyms: | 3-Indazolinone,5-nitro- (7CI);3-Hydroxy-5-nitro-1H-indazole;5-Nitro-1,2-dihydroindazol-3-one;5-Nitro-1H-indazol-3-ol; |
| EINECS: | 262-728-7 |
| Density: | 1.506 g/cm3 |
| Melting Point: | 280-282°C |
| Boiling Point: | 297.1 °C at 760 mmHg |
| Flash Point: | 133.5 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 94.47000 |
| LogP: | 1.28760 |
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Specification
This chemical is called 3H-Indazol-3-one, 1,2-dihydro-5-nitro-, and its systematic name is 5-nitro-1,2-dihydro-3H-indazol-3-one. With the molecular formula of C7H5N3O3, its molecular weight is 179.14. The CAS registry number of this chemical is 61346-19-8. Additionally, its product categories are Indoles and Derivatives.
Other characteristics of the 3H-Indazol-3-one, 1,2-dihydro-5-nitro- can be summarised as followings: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.13; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.28; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 69.37 Å2; (12)Index of Refraction: 1.634; (13)Molar Refractivity: 42.57 cm3; (14)Molar Volume: 118.9 cm3; (15)Polarizability: 16.87×10-24cm3; (16)Surface Tension: 60 dyne/cm; (17)Density: 1.506 g/cm3; (18)Flash Point: 133.5 °C; (19)Enthalpy of Vaporization: 53.7 kJ/mol; (20)Boiling Point: 297.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00137 mmHg at 25°C.
Uses of this chemical: The 3H-Indazol-3-one, 1,2-dihydro-5-nitro- could react with 2-fluoro-benzyl bromide, and obtain the 1-(2-Fluorobenzyl)-5-nitro-1H-indazol-3-ol. This reaction needs the reagent of 1 N aq. NaOH. The yield is 95 %. In addition, this reaction should be taken at the temperature of 70 °C.
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You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c1cc2c(cc1)NNC2=O
2.InChI: InChI=1/C7H5N3O3/c11-7-5-3-4(10(12)13)1-2-6(5)8-9-7/h1-3H,(H2,8,9,11)
3.InChIKey: XGSFRTHYHRTUCC-UHFFFAOYAV