Methyl 4-bromo-1H-pyrrole-2-carboxylate
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Methyl 4-bromo-1H-pyrrole-2-carboxylate
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CAS No:
934-05-4
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Formula:
C6H6BrNO2
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Chemical Name:
Methyl 4-bromo-1H-pyrrole-2-carboxylate
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Synonyms:
1H-Pyrrole-2-carboxylic acid,4-bromo-,methyl ester;Pyrrole-2-carboxylic acid,4-bromo-,methyl ester;Methyl 4-bromo-1H-pyrrole-2-carboxylate;Methyl 4-bromopyrrole-2-carboxylate;4-Bromo-1H-pyrrole-2-carboxylic acid methyl ester
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CAS No:
Safety Information
24/25
Xi: Irritant;
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
|Warning|H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Methyl 4-bromo-1H-pyrrole-2-carboxylate Use and Manufacturing
4-Bromo-2-methoxycarbonylpyrrole[00120] To a solution of Example IB (20 g, 68 mmol) in methanol (100 mL), a solution of NaOMe (IM in MeOH, 34 mL, 34 mmol) was added slowly. This mixture was then stirred at ambient temperature for Ih after which it was diluted with water (300 mL) and the organic layer was separated. The aqueous phase was extracted with CHStep 2: Methyl 4-bromo-lH-pyrrole-2-carboxylate[00174] To a dry round bottom flask containing dry MeOH (60 mL) was added sodium (5 g, 257.7 mmol) portionwise. After all the sodium was dissolved, the solution was slowly added to a flask which contained l-(4-bromo-lH-pyrrol-2-yl)- 2, 2, 2-trichloroethanone (50.0 g, 171.8 mmol) in MeOH (860 mL) through a dropping funnel giving a yellow reaction mixture. After the addition was complete, the reaction was stirred for an additional 10 minutes, then concentrated and cooled in an ice bath. The resulting solid that precipitated was collected by vacuum filtration and washed with water until neutral pH. The solid was dried to yield 25 g (71percent) of the title compound as a white solid. LCMS (condition A): m/z = 204.0 -ve. 1H NMR (400MHz, DMSO-i3/4) δ ppm: 7.16 (1H, d, 1.2H), 6.89 (1H, d, 1.2H).
Computed Properties
Molecular Weight:204.02
XLogP3:1.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:202.95819
Monoisotopic Mass:202.95819
Topological Polar Surface Area:42.1
Heavy Atom Count:10
Complexity:140
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Methyl 4-bromo-1H-pyrrole-2-carboxylate
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