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1000341-10-5

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Basic Information
CAS No.: 1000341-10-5
Name: 3-HYDROXYMETHYL-6-NITRO 1H-INDAZOLE
Molecular Structure:
Molecular Structure of 1000341-10-5 (3-HYDROXYMETHYL-6-NITRO 1H-INDAZOLE)
Formula: C8H7N3O3
Molecular Weight: 193.16
Synonyms: 3-Hydroxymethyl-6-nitro 1H-indazole;
Density: 1.599 g/cm3
Boiling Point: 483.6 °C at 760 mmHg
Flash Point: 246.3 °C
PSA: 94.73000
LogP: 1.48660
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Specification

The systematic name of 6-Nitro-1H-indazole-3-methanol is (6-nitro-1H-indazol-3-yl)methanol. With the CAS registry number 1000341-10-5, it is also named as 3-Hydroxymethyl-6-nitro 1H-indazole. The product molecular formula is C8H7N3O3 and its molecular weight is 193.16. 

The other characteristics of 6-Nitro-1H-indazole-3-methanol can be summarized as: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 2.73; (6)ACD/BCF (pH 7.4): 2.73; (7)ACD/KOC (pH 5.5): 71.4; (8)ACD/KOC (pH 7.4): 71.38; (9)H bond acceptors: 6; (10)H bond donors: 2; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 94.73 Å2; (13)Index of Refraction: 1.758; (14)Molar Refractivity: 49.61 cm3; (15)Molar Volume: 120.7 cm3; (16)Polarizability: 19.66×10-24cm3; (17)Surface Tension: 91.9 dyne/cm; (18)Density: 1.599 g/cm3; (19)Flash Point: 246.3 °C; (20)Enthalpy of Vaporization: 78.86 kJ/mol; (21)Boiling Point: 483.6 °C at 760 mmHg; (22)Vapour Pressure: 3.66E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[O-][N+](=O)c1ccc2c(c1)nnc2CO
(2)InChI:InChI=1/C8H7N3O3/c12-4-8-6-2-1-5(11(13)14)3-7(6)9-10-8/h1-3,12H,4H2,(H,9,10)
(3)InChIKey:IBUYUAQQNOCNJJ-UHFFFAOYAK
(4)Std. InChI:InChI=1S/C8H7N3O3/c12-4-8-6-2-1-5(11(13)14)3-7(6)9-10-8/h1-3,12H,4H2,(H,9,10)
(5)Std. InChIKey:IBUYUAQQNOCNJJ-UHFFFAOYSA-N