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Name |
1H-Pyrrole, 3-nitro- |
EINECS | N/A |
CAS No. | 5930-94-9 | Density | 1.408 g/cm3 |
PSA | 61.61000 | LogP | 1.44610 |
Solubility | N/A | Melting Point |
100 °C |
Formula | C4H4N2O2 | Boiling Point | 267.9 °C at 760 mmHg |
Molecular Weight | 112.088 | Flash Point | 115.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 22-24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Pyrrole,3-nitro- (7CI,8CI);3-Nitropyrrole; |
Article Data | 6 |
This chemical is called 1H-Pyrrole, 3-nitro-, and it can also be named as 3-Nitropyrrole. With the molecular formula of C4H4N2O2, its molecular weight is 112.09. The CAS registry number of this chemical is 5930-94-9. Additionally, its product categories are Nitro; Benzenes; Functional Materials; Pyrroles (for Conduting Polymer Research); Reagents for Conducting Polymer Research. It should be stored sealed in the cool and dry place.
Other characteristics of the 1H-Pyrrole, 3-nitro- can be summarised as followings: (1)ACD/LogP: 0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.48; (4)ACD/LogD (pH 7.4): 0.48; (5)ACD/BCF (pH 5.5): 1.36; (6)ACD/BCF (pH 7.4): 1.36; (7)ACD/KOC (pH 5.5): 43.46; (8)ACD/KOC (pH 7.4): 43.46; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.75 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 27.23 cm3; (15)Molar Volume: 79.5 cm3; (16)Polarizability: 10.79×10-24cm3; (17)Surface Tension: 60.9 dyne/cm; (18)Density: 1.408 g/cm3; (19)Flash Point: 115.8 °C; (20)Enthalpy of Vaporization: 48.56 kJ/mol; (21)Boiling Point: 267.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0131 mmHg at 25°C.
Production method of this chemical: The 1H-Pyrrole, 3-nitro- could be obtained by the reactant of 3-nitro-1-triisopropylsilanyl-1H-pyrrole. This reaction needs the reagent of tetra-n-butylammonium fluoride, and the solvent of tetrahydrofuran. In addition, this reaction should be taken for 5 minutes at the ambient temperature.
Uses of this chemical: The 1H-Pyrrole, 3-nitro- could react with 2-(3-methyl-butoxy)-benzo[1,3]dithiole, and obtain the 2,5-bis-benzo[1,3]dithiol-2-yl-3-nitro-1H-pyrrole. This reaction needs the reagent of glacial AcOH. The yield is 40 %. In addition, this reaction should be taken for 4 hours at the temperature of 70 °C.
When you are using this chemical, please be cautious about it as the following: Do not breathe dust. Avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c1ccnc1
2.InChI: InChI=1/C4H4N2O2/c7-6(8)4-1-2-5-3-4/h1-3,5H
3.InChIKey: LOJNBPNACKZWAI-UHFFFAOYAU