1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one
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1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one
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CAS No:
52099-72-6
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Formula:
C10H10N2O
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Chemical Name:
1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one
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Synonyms:
2H-Benzimidazol-2-one,1,3-dihydro-1-(1-methylethenyl)-;2-Benzimidazolinone,1-isopropenyl-;1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one;N-Isopropenyl-2-benzimidazolone;1-Isopropenyl-2-benzimidazolidinone;1-Isopropenyl-2-benzimidazolone;NSC 280600;1-Isopropenyl-1,3-dihydro-2H-benzimidazol-2-one;1-Isopropenyl-1H-benzoimidazol-2-ol;1-(Prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one;1-(Prop-1-en-2-yl)-1H-benzo[d]imidazol-2(3H)-one;1-(Prop-1-en-2-yl)-1H-1,3-benzodiazol-2-ol;3-Prop-1-en-2-yl-1H-benzimidazol-2-one
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CAS No:
1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one Basic Attributes
174.2
174.20
257-661-5
280600
DTXSID90200092
2933990090
Safety Information
Ⅲ
2811
3
6.1
S22-S24/25-S45
Xn:Harmful
|Danger|H301 (88.89%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P301+P310, P301+P312, P321, P330, P405, and P501|Aggregated GHS information provided by 45 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one Use and Manufacturing
50 grams of o-phenylenediamine, 90 g of ethyl acetoacetate and 5 g of sodium hydroxide were dissolved in 300 ml of o-xylene.Warming up to 130 ° C, The water was refluxed for about 7 hours.Cooled to 80 ° C, Wash twice with 100 ml of water, Cooled to 0 ° C, Precipitating a white solid, filter, Drying gives 65 grams of compound (DOM-2), The yield was 94percent.In a three-necked reaction flask equipped with a water separator, 54.0 g (0.5 mol) of o-phenylenediamine and 220 mL of xylene were added, 5 mL of potassium hydroxide in ethanol (where the weight of potassium hydroxide was 1.0 g)After heating and stirring, A mixture of 71.5 g (0.55 mol) of ethyl acetoacetate and 20 mL of xylene was slowly added dropwise, After dripping, stir the mixture to azeotropic dehydration to the presence of no water, And then continue to stir reflux 2h.Reaction completed, cooling, precipitation crystallization, filtration, Dried to give 76.5 g of white granules (yield 87.9percent) of 1-isopropenylbenzimidazolone1-(prop-1-en-2-yl)-1H-benzo[d]imidazol-2(3H)-one (Intermediate): A solution of benzene-1, 2-diamine (1.0 g, 9.26 mmol) in ethyl acetoacetate (1.18 mL, 9.26 mol) was heated at 150°C for 1 h. The solvent was removed on vacuo and the residue was purified by flash chromatography on silica gel (cyclohexane/ethyl acetate 6/4) to afford a yellow solid (290 mg, 18percent).
Computed Properties
Molecular Weight:174.20
XLogP3:1.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:174.079312947
Monoisotopic Mass:174.079312947
Topological Polar Surface Area:32.3
Heavy Atom Count:13
Complexity:249
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one
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