5-BROMOPENTANOIC ACID, T-BUTYL ESTER
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5-BROMOPENTANOIC ACID, T-BUTYL ESTER
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CAS No:
88987-42-2
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Formula:
C9H17BrO2
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Chemical Name:
5-BROMOPENTANOIC ACID, T-BUTYL ESTER
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Synonyms:
tert-Butyl 5-bromopentanoate;tert-Butyl 5-bromovalerate;88987-42-2;5-Bromopentanoic acid, t-butyl ester;5-bromo-pentanoic acid tert-butyl ester;t-butyl 5-bromopentanoate;SCHEMBL1735453;tert-Butyl 5-bromopentanoate #;KS-00000TBL;5-bromovaleric acid tert-butyl ester
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CAS No:
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
5-BROMOPENTANOIC ACID, T-BUTYL ESTER Use and Manufacturing
28-1 A 28-2A To a solution of 28-1A (5 g, 27.62 mmol) in DCM, added oxalyl chloride (5.2 g, 41.436 mmol) and catalytic amount of DMF at 0 °C and stirred at RT for 30 min, then added i-BuOH (8.2 g, 110.49 mmol) at 0 °C and stirred at RT for 15 min. The reaction mixture completely distilled off, then added water (100 mL) and extracted with EtOAc (100 mL). The organic layer washed with water (50 mL), NaHC05-bromo-pentanoic acid (5g, 27.62mmol) in dry DCM solution to this while stirring with ice cold N, N'-dimethylaminopyridine (1.68g, 13.75mmol) and DCC (6.83g, 33.15mmol) was added successively. After half an hour was added to tert-butanol (15.8ml, 165.75mmol) in the reaction mixture. The resulting solution was stirred overnight at room temperature. Was then diluted with DCM and washed with successive water and brine. The organic layer was dried and the solvent was evaporated. Using hexane-ethyl acetate to 1percent solution of the residue was purified by chromatography to give the pure tert-butyl 5-bromopentanoate 4.1g (62.6percent yield) of a pale yellow liquid.Diisopropylcarbodiimide (25.2 g; 0.2 mol), tert-butyl alcohol (14.8 g; 0.2 mol) and CuCl (0.5 g) was stirred overnight at rt. 5-Bromovaleric acid (10.0 g; 55.7 mmol) was dissolved in 150 mL of dichloromethane, and the crude tert-butyl isourea generated in situ was added in 15 equal portions (approximately 3 mL of each) over the period of 5 days. Any increase in the temperature of the reaction mixture above 30 °C led to a rapid decomposition of the alkylating agent. The solvent was evaporated in vacuo, and the residue was purified by flash chromatography on silica gel using a linear gradient of diethyl ether in petroleum ether. Yield: 7.4 g (56percent). Colorless liquid, Rf = 0.81 (S8).
Computed Properties
Molecular Weight:237.13
XLogP3:2.5
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:6
Exact Mass:236.04119
Monoisotopic Mass:236.04119
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:138
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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