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5-Nitro-1,3-dihydro-2H-benzimidazol-2-one

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Name

5-Nitro-1,3-dihydro-2H-benzimidazol-2-one

EINECS 202-282-2
CAS No. 93-84-5 Density 1.506 g/cm3
PSA 94.47000 LogP 1.28760
Solubility Insoluble in water. Melting Point >300 °C(lit.)
Formula C7H5N3O3 Boiling Point 203 °C at 760 mmHg
Molecular Weight 179.135 Flash Point 76.5 °C
Transport Information N/A Appearance Yellow to brown powder
Safety 22-36/37 Risk Codes 20/22
Molecular Structure Molecular Structure of 93-84-5 (5-NITRO-2-BENZIMIDAZOLINONE) Hazard Symbols R20/22:Harmful by inhalation and if swallowed.;
Synonyms

2-Benzimidazolinone,5-nitro- (6CI,7CI,8CI);2-Hydroxy-5-nitrobenzimidazole;5-Nitro-1,3-dihydrobenzimidazol-2-one;5-Nitro-2-benzimidazolinone;5-Nitrobenzimidazol-2-one;NSC 10380;

Article Data 33

5-Nitro-1,3-dihydro-2H-benzimidazol-2-one Specification

The 5-Nitro-1,3-dihydro-2H-benzimidazol-2-one is an organic compound with the formula C7H5N3O3. The IUPAC name of this chemical is 5-nitro-1,3-dihydrobenzimidazol-2-one. With the CAS registry number 93-84-5, it is also named as 2H-benzimidazol-2-one, 1,3-dihydro-5-nitro-. The product's categories are Benzimidazole; Benzimidazoles; Building Blocks; Heterocyclic Building Blocks. Besides, it is a yellow to brown powder, which should be stored in a closed and dark place. It is mainly used for coloring synthetic puree, high-grade coatings and plastics.

Physical properties about 5-Nitro-1,3-dihydro-2H-benzimidazol-2-one are: (1)ACD/LogP: 1.51; (2)ACD/LogD (pH 5.5): 1.51; (3)ACD/LogD (pH 7.4): 1.51; (4)ACD/BCF (pH 5.5): 8.23; (5)ACD/BCF (pH 7.4): 8.22; (6)ACD/KOC (pH 5.5): 157.33; (7)ACD/KOC (pH 7.4): 157.22; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 69.37 Å2; (12)Index of Refraction: 1.634; (13)Molar Refractivity: 42.57 cm3; (14)Molar Volume: 118.9 cm3; (15)Polarizability: 16.87×10-24cm3; (16)Surface Tension: 60 dyne/cm; (17)Density: 1.506 g/cm3; (18)Flash Point: 76.5 °C; (19)Enthalpy of Vaporization: 43.92 kJ/mol; (20)Boiling Point: 203 °C at 760 mmHg; (21)Vapour Pressure: 0.285 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-nitro-benzene-1,2-diamine and urea. The reaction temperature is 170 - 180 °C.



Uses of 5-Nitro-1,3-dihydro-2H-benzimidazol-2-one: it can be used to produce 1,3-dimethyl-5-nitro-1,3-dihydro-benzoimidazol-2-one by heating. It will need reagent potassium hydroxide and solvent acetone with reaction time of 4 hours. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation and if swallowed. When you are using it, wear suitable protective clothing and gloves and do not breathe dust.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc2c(c1)NC(=O)N2
(2)InChI: InChI=1/C7H5N3O3/c11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h1-3H,(H2,8,9,11)
(3)InChIKey: DLJZIPVEVJOKHB-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C7H5N3O3/c11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h1-3H,(H2,8,9,11)
(5)Std. InChIKey: DLJZIPVEVJOKHB-UHFFFAOYSA-N

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