5-Bromo-1,3-dihydrobenzoimidazol-2-one
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5-Bromo-1,3-dihydrobenzoimidazol-2-one
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CAS No:
39513-26-3
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Formula:
C7H5BrN2O
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Chemical Name:
5-Bromo-1,3-dihydrobenzoimidazol-2-one
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Synonyms:
5-BROMO-1,3-DIHYDRO-BENZIMIDAZOL-2-ONE;5-BROMO-1,3-DIHYDRO-BENZOIMIDAZOL-2-ONE;5-BROMO-1,3-DIHYDROBENZOIMIDAZOL-2-ONE, 95+%;5-Bromo-1,3-dihydro-2H-benzimidazol-2-one;5-BROMO-1H-BENZO[D]IMIDAZOL-2(3H)-ONE;5-Bromobenzo[d]imidazol-2-one;5-Bromo-1,3-dihyrobenzoimidazol-2-one;5-Bromo-2,3-dihydro-2-oxo-1H-benzimidazole
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CAS No:
Characteristics
41.1
1.8
1.7±0.1 g/cm3
336-337 °C(Solv: acetic acid (64-19-7))
180.016ºC at 760 mmHg
62.7±21.5 °C
1.627
Safety Information
22
Xn
P264, P270, P301+P312, P330, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 41 companies from 3 notifications to the ECHA C&L Inventory.
5-Bromo-1,3-dihydrobenzoimidazol-2-one Use and Manufacturing
2.1a. Step 89a: 5-Bromo-lH-benzo[d]imidazol-2(3H)-one (Compound 0601-186)A mixture of 4-bromobenzene-l, 2-diamine (3.74 g, 20 mmol), CDI (3.9 g, 24 mmol) in 1 , 4-dioxane(20 mL) was stirred for 1 hr at 40°C. The mixture was filtered and washed with petroleum ether and dichloromethane to get compound 0601-186 (3.0 g, 70percent>) as a white solid. LCMS: 213 [M+l]Step 89a: 5-Bromo-1H-benzo[d]imidazol-2(3H)-one (Compound 0601-186)[0593]A mixture of 4-bromobenzene-1, 2-diamine (3.74 g, 20 mmol), CDI (3.9 g, 24 mmol) in 1, 4-dioxane (20 mL) was stirred for 1 hr at 40° C. The mixture was filtered and washed with petroleum ether and dichloromethane to get compound 0601-186 (3.0 g, 70percent) as a white solid. LCMS: 213 [M+1]1, 4-dioxane (20mL) solution of 4-bromo-1, 2-diamine (3.74g, 20mmol), CDI (3.9g, 24mmol) and the mixture was stirred for 1 hour at 40 of. The mixture was washed and filtered with petroleum ether and dichloromethane to give the compound 0601-186 as a white solid (3.0g, 70percent).To a solution of 4-bromobenzene-1 , 2-diamine (3 g, 16 mmol) in DMF (60 mL) was added CDI (3.1 g, 19.3mmol). The reaction was stirred at 80° C. for 4 h. After themixture was cooled toRT, water (100 mL) was added. Theprecipitate was collected by filtration and dried to give 4 gof 5-bromo-1, 3-dihydro-28-benzo[d]imidazol-2-one as adark red solid. GC-MS: 212/214 (M).Add phenyl CHLOROFORMATE (922mg, 5. 89MMOL) to a suspension of 4-bromo-benzene-1, 2- diamine (L. OOG, 5. 35MMOL) AND NAHC03 (483mg, 5. 89MMOL) in methanol (20ML) and H20 (lOmL). Stir at room temperature for 3. 5h and add 1. OON aqueous NAOH (6mL, 6. 00MMOL). Stir overnight at room temperature and filter. Wash the filter cake with HA0 and dry in-vacuo overnight to obtain 386mg (34percent) of the title compound as a brown powder. MS (ES) 213, 215 (M+H), 211, 213 (M-H) ; HPLC shows 95percent purity.A mixture of 4-bromobenzene-1 , 2-diamine (1.00 g, 5.3 mmol) and urea (0.97 g, 15.0 mmol)was stirred at 130 oc for overnight. The residue was purified by column chromatography onsilica gel (ethyl acetate/petroleum ether= 1/10 ~ 3/1) to give CAP-004-21-1 (0.31 g, 27 percent) as a pale yellow solid
Computed Properties
Molecular Weight:213.03
XLogP3:1.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:1
Exact Mass:211.95853
Monoisotopic Mass:211.95853
Topological Polar Surface Area:41.1
Heavy Atom Count:11
Complexity:185
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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5-Bromo-1,3-dihydrobenzoimidazol-2-one
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