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| CAS No.: | 5438-41-5 |
|---|---|
| Name: | 5-(2-NITROPROP-1-ENYL)-1,3-BENZODIOXOLE |
| Molecular Structure: | |
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| Formula: | C10H9NO4 |
| Molecular Weight: | 207.186 |
| Synonyms: | Benzene, 1,2-(methylenedioxy)-4-(2-nitropropenyl)-;5-(2-Nitroprop-1-enyl)-1,3-benzodioxole; |
| Density: | 1.343 g/cm3 |
| Melting Point: | 94-96 °C |
| Boiling Point: | 336.7 °C at 760 mmHg |
| Flash Point: | 160.7 °C |
| Risk Codes: | 23/24/25-36/37/38 |
| Safety: | 23-24/25 |
| PSA: | 64.28000 |
| LogP: | 2.57600 |
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Specification
The 1,3-Benzodioxole,5-(2-nitro-1-propen-1-yl)-, with the CAS registry number 5438-41-5, is also known as Benzene, 1,2-(methylenedioxy)-4-(2-nitropropenyl)- and 5-(2-Nitroprop-1-enyl)-1,3-benzodioxole. It belongs to the product category of Propanes/propenes. This chemical's molecular formula is C10H9NO4 and molecular weight is 207.18. What's more, its IUPAC name is called 5-(2-Nitroprop-1-enyl)-1,3-benzodioxole.
Physical properties about this chemical are: (1)ACD/LogP: 2.82; (2)#of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 64.28 Å2; (7)Index of Refraction: 1.62; (8)Molar Refractivity: 54.16 cm3; (9)Molar Volume: 154.1 cm3; (10)Surface Tension: 55.2 dyne/cm; (11)Density: 1.343 g/cm3; (12)Flash Point: 160.7 °C; (13)Enthalpy of Vaporization: 55.69 kJ/mol; (14)Boiling Point: 336.7 °C at 760 mmHg; (15)Vapour Pressure: 0.000215 mmHg at 25 °C; (16)Melting Point: 94-96 °C.
Uses of 1,3-Benzodioxole,5-(2-nitro-1-propen-1-yl)-: it is used to produce other chemicals. For example, it is used to produce 1-Hydroxylamine-1-(3,4-methylenedioxyphenyl)-2-nitropropane.
The reaction occurs with reagent Hydroxylamine hydrochloride, Sodium acetate and other condition of heating for 5 hours. The yield is 82%.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should not breathe gas/fumes/vapour/spray. And you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)\C(=C\c1ccc2OCOc2c1)C
(2) InChI: InChI=1/C10H9NO4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-5H,6H2,1H3/b7-4+
(3) InChIKey: CCEVJKZHAJJQJR-QPJJXVBHBV