3H-Indazol-3-one, 1,2-dihydro-5-nitro- supplier

Name
1,2-DIHYDRO-5-NITROINDAZOL-3-ONE
EINECS 262-728-7
CAS No. 61346-19-8
Article Data4
CAS DataBase
Density 1.506 g/cm³
Solubility
Melting Point 280-282°C
Formula C₇H₅N₃O₃
Boiling Point 297.1 °C at 760 mmHg
Molecular Weight 179.135
Flash Point 133.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
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;
PSA 94.47000
LogP 1.28760

3H-Indazol-3-one, 1,2-dihydro-5-nitro- 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.

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

Product Name

1,2-DIHYDRO-5-NITROINDAZOL-3-ONE

3H-Indazol-3-one, 1,2-dihydro-5-nitro- Specification

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