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31775-97-0

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Basic Information
CAS No.: 31775-97-0
Name: 7-NITRO-1,2-DIHYDRO-3H-INDAZOL-3-ON
Article Data: 3
Molecular Structure:
Molecular Structure of 31775-97-0 (7-NITRO-1,2-DIHYDRO-3H-INDAZOL-3-ON)
Formula: C7H5N3O3
Molecular Weight: 179.135
Synonyms: 3-Indazolinone,7-nitro- (8CI);7-nitro-1,2-dihydro-3H-indazol-3-one;3H-indazol-3-one, 1,2-dihydro-7-nitro-;
Density: 1.506 g/cm3
Boiling Point: 284.8 °C at 760 mmHg
Flash Point: 126.1 °C
Hazard Symbols: IrritantXi
PSA: 94.47000
LogP: 1.28760
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Specification

The 3H-Indazol-3-one,1,2-dihydro-7-nitro-, with the CAS registry number 31775-97-0, has the systematic name of 7-nitro-1,2-dihydro-3H-indazol-3-one. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H5N3O3.

The characteristics of 3H-Indazol-3-one,1,2-dihydro-7-nitro- are as followings: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/LogD (pH 7.4): 1.34; (5)ACD/BCF (pH 5.5): 6.2; (6)ACD/BCF (pH 7.4): 6.19; (7)ACD/KOC (pH 5.5): 128.4; (8)ACD/KOC (pH 7.4): 128.22; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.37 Å2; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 42.57 cm3; (15)Molar Volume: 118.9 cm3; (16)Polarizability: 16.87×10-24cm3; (17)Surface Tension: 60 dyne/cm; (18)Density: 1.506 g/cm3; (19)Flash Point: 126.1 °C; (20)Enthalpy of Vaporization: 52.38 kJ/mol; (21)Boiling Point: 284.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00291 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc2c1NNC2=O
(2)InChI: InChI=1/C7H5N3O3/c11-7-4-2-1-3-5(10(12)13)6(4)8-9-7/h1-3H,(H2,8,9,11)
(3)InChIKey: DIMKMDUVYPSCLV-UHFFFAOYAR