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39485-31-9
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Basic Information
CAS No.: 39485-31-9
Name: 3-nitroisoxazole
Molecular Structure:
Molecular Structure of 39485-31-9 (3-nitroisoxazole)
Formula: C3H2N2O3
Molecular Weight: 114.06
Synonyms: 3-Nitro-isoxazole;3-Nitro-1,2-oxazole;
Density: 1.476 g/cm3
Boiling Point: 243.489 °C at 760 mmHg
Flash Point: 101.059 °C
PSA: 71.85000
LogP: 1.10600
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    Shandong Mopai Biotechnology Co., LTD is a leading manufacturer and supplier of chemicals in China. We develop produce and distribute high quality pharmaceuticals, intermediates, special chemicals and OLED intermediates and other fine chemicals. W

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    hight degree of purity Application:Fine chemical intermediates, used as the main raw material for he synthesis of various pesticides, medicines, surfactants, polymer monomers, Ond Ontifungal agents

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    Isoxazole,3-nitro-Appearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The CAS registry number of Isoxazole,3-nitro- is 39485-31-9. The systematic name is 3-nitro-1,2-oxazole. In addition, the molecular formula is C3H2N2O3 and the molecular weight is 114.06. Moreover, it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: -0.04; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 19; (5)ACD/KOC (pH 7.4): 19; (6)#H bond acceptors: 5; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 71.85 Å2; (10)Index of Refraction: 1.512; (11)Molar Refractivity: 23.189 cm3; (12)Molar Volume: 77.293 cm3; (13)Polarizability: 9.193 ×10-24cm3; (14)Surface Tension: 55.413 dyne/cm; (15)Density: 1.476 g/cm3; (16)Flash Point: 101.059 °C; (17)Enthalpy of Vaporization: 46.104 kJ/mol; (18)Boiling Point: 243.489 °C at 760 mmHg; (19)Vapour Pressure: 0.05 mmHg at 25°C.

Preparation of Isoxazole,3-nitro-: it can be prepared by ethyne and tetranitroethene. This reaction will need solvent CH2Cl2. The yield is about 37%.

Isoxazole,3-nitro- can be prepared by ethyne and Tetranitroethene

You can still convert the following datas into molecular structure:
(1)SMILES: O=N(=O)c1ccon1
(2)InChI: InChI=1/C3H2N2O3/c6-5(7)3-1-2-8-4-3/h1-2H
(3)InChIKey: AOIHSSHDSKUPRK-UHFFFAOYAQ