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| CAS No.: | 86632-92-0 |
|---|---|
| Name: | 3-Nitrooxetane |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C3H5NO3 |
| Molecular Weight: | 103.078 |
| Synonyms: | HT167;Oxetane,3-nitro; |
| Density: | 1.3 g/cm3 |
| Boiling Point: | 195.4 °C at 760 mmHg |
| Flash Point: | 119 °C |
| PSA: | 55.05000 |
| LogP: | 0.18510 |
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- Total:13 Page 1 of 1 1
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Specification
The 3-Nitrooxetane, its CAS registry number is 86632-92-0. In addition, this chemical's molecular formula is C3H5NO3.
Physical properties about 3-Nitrooxetane are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 10.8; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 55.05 Å2; (10)Index of Refraction: 1.461; (11)Molar Refractivity: 21.64 cm3; (12)Molar Volume: 78.7 cm3; (13)Polarizability: 8.58×10-24 cm3; (14)Surface Tension: 39.5 dyne/cm; (15)Density: 1.3 g/cm3; (16)Flash Point: 119 °C; (17)Enthalpy of Vaporization: 43.16 kJ/mol; (18)Boiling Point: 195.4 °C at 760 mmHg; (19)Vapour Pressure: 0.42 mmHg at 25°C.
Preparation: this chemical is prepared by Oxetan-3-ylamine. The reagent is 85% m-Chloroperbenzoic acid and solvent is 1, 2-Dichloro-ethane. This reaction needs two steps, the reaction conditions are 1) reflux, 4h; 2) room temp., 16h. The yield is about 62%.
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Uses: it is used to produce other chemicals. For example, it is used to produce 3, 3-Dinitrooxetane.
This reaction needs reagents Tetranitromethane (TNM) and NaOH. Meanwhile, it needs solvents Methanol and H2O. Other condition of this reaction is reaction time of 50 minutes at 0 °C. The yield is about 60%.
You can still convert the following datas into molecular structure:
(1) SMILES: O=N(=O)C1COC1
(2) InChI: InChI=1/C3H5NO3/c5-4(6)3-1-7-2-3/h3H,1-2H2
(3) InChIKey: VLRGTMVEHGHHHW-UHFFFAOYAQ