1,3-Dihydro-5-nitro-2H-benzimidazol-2-one
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1,3-Dihydro-5-nitro-2H-benzimidazol-2-one
structure -
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CAS No:
93-84-5
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Formula:
C7H5N3O3
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Chemical Name:
1,3-Dihydro-5-nitro-2H-benzimidazol-2-one
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Synonyms:
2H-Benzimidazol-2-one,1,3-dihydro-5-nitro-;2-Benzimidazolinone,5-nitro-;1,3-Dihydro-5-nitro-2H-benzimidazol-2-one;5-Nitrobenzimidazol-2-one;5-Nitro-2-benzimidazolinone;2-Hydroxy-5-nitrobenzimidazole;NSC 10380;5-Nitro-1,3-dihydrobenzimidazol-2-one;5-Nitro-1,3-dihydro-2H-benzimidazol-2-one;5-Nitro-1,3-dihydro-2H-benzo[d]imidazol-2-one;5400-73-7
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CAS No:
1,3-Dihydro-5-nitro-2H-benzimidazol-2-one Basic Attributes
179.13
179.13
202-282-2
10380
DTXSID9059092
2933990090
Characteristics
87
0.4
Yellow to brown powder
1.5±0.1 g/cm3
308 °C
203°C at 760 mmHg
76.5±21.5 °C
1.635
Insoluble in water.
Safety Information
III
6.1
2811
1
R20/22
S22-S36/37
P261, P264, P270, P271, P301+P312, P304+P312, P304+P340, P312, P330, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P301+P312, P304+P312, P304+P340, P312, P330, and P501|Aggregated GHS information provided by 34 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1,3-Dihydro-5-nitro-2H-benzimidazol-2-one Use and Manufacturing
General procedure: A mixture of amine (4 mmol or 2 mmol), or substituted OPDA (2 mmol), urea (2.4mmol), or N-phenylurea (2 mmol) and sulfated polyborate (10 wt%) was heated at 120C in an oil bath. The reaction was monitored by thin layer chromatography. After completion of the reaction, the mixture was cooled to room temperature and quenched by water (5 mL); solid precipitated was filtered at vacuum pump, washed with water (3×5 mL), dried under vacuum and recrystallized from ethanol to afford the pure product.A solution of 1, 2-diamino-4-nitrobenzene (3. 0g) and urea (7.06g) in dimethylformamide was stirred and heated at reflux for 5h. The cooled mixture was poured into water and the solid was collected by filtration. The solid was suspended in hot water and the remaining solid was collected. The resultant solid was then suspended in hydrochloric acid (1 M), stirred and the remaining solid was collected and air dried to give 5-nitro-1, 3-dihydrobenzimidazol-2-one as a tan coloured solid (1. 9g). 'H NMR (DMSO-d6) d 11.4 (br s, 1 H) 11.2 (br s 1 H) 7.95 (dd, 1 H) 7.7 (d, 1 H) 7.1 (d, 1 H)General procedure: Add in a 15ml Teflon-lined reactor216 mg (2 mmol) of o-phenylenediamine, 56 mg (1 mmol)NaHS (molar ratio of o-phenylenediamine to NaHS is 1:2), Add 1 mL of NMP as the reaction solvent.Put the magnets and tighten the reactor.Then charge 3MPa of carbon dioxide, The reaction was stirred at 90 C for 24 hours.After cooling the reactor to room temperature, Extracted with ethyl acetate, Washed with saturated saline, After drying the organic layer, the solvent is removed under reduced pressure to give a crude material;The crude product is separated by recrystallization or column chromatography (200-300 mesh silica gel, Petroleum ether and ethyl acetate as eluent)99% white powder benzimidazolone 116mg, The yield was 88%.
2H-Benzimidazol-2-one, 1,3-dihydro-5-nitro-: INACTIVE
Computed Properties
Molecular Weight:179.13
XLogP3:0.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Exact Mass:179.03309103
Monoisotopic Mass:179.03309103
Topological Polar Surface Area:87
Heavy Atom Count:13
Complexity:250
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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