CAS No.5930-94-9,3-NITROPYRROLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5930-94-9
Name:	3-NITROPYRROLE
Article Data:	6

Formula:	C₄H₄N₂O₂
Molecular Weight:	112.088
Synonyms:	Pyrrole,3-nitro- (7CI,8CI);3-Nitropyrrole;
Density:	1.408 g/cm³
Melting Point:	100 °C
Boiling Point:	267.9 °C at 760 mmHg
Flash Point:	115.8 °C
Safety:	22-24/25
PSA:	61.61000
LogP:	1.44610

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Specification

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