Benzoic acid, 2-(bromomethyl)-5-nitro-, methyl ester
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Benzoic acid, 2-(bromomethyl)-5-nitro-, methyl ester
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CAS No:
90725-68-1
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Formula:
C9H8BrNO4
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Chemical Name:
Benzoic acid, 2-(bromomethyl)-5-nitro-, methyl ester
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Synonyms:
Benzoic acid,2-(bromomethyl)-5-nitro-,methyl ester;o-Toluic acid,α-bromo-5-nitro-,methyl ester;Methyl 2-(bromomethyl)-5-nitrobenzoate;EC2-053
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CAS No:
Safety Information
P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, P501
H314
|Danger|H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Benzoic acid, 2-(bromomethyl)-5-nitro-, methyl ester Use and Manufacturing
To a solution of methyl 2-methyl-5-nitrobenzoate (6.4 g, 32.76 mmol) in CCI2-Bromomethyl-5-nitrobenzoic Acid Methyl Ester (36). Compound 35 (100 mg, 0.53 mmol) was dissolved in CClMethyl 2-methyl-5-nitrobenzoate (2.0 g, 10.2 mmol) NBS (2.73 g, 15.3 mmol) and AIBN (50 mg) were dissolved in dichloroethane (100 mL). The mixture was irratiated with a photolamp for 3h. The mixture was cooled to rt and concentrated in vacuo. The residue was purified by silica gel chromatography [(HEPTANE/ETOAC] 1/0, 19/1, 9/1) to afford 2. 40 g (85percent) of methyl [2- (BROMOMETHYL)-5-NITROBENZOATE.]Part A. Preparation of methyl 2-((diethoxyphosphoryl)methyl)-5-nitrobenzoate.; [00689] To a solution of methyl 2-methyl-5-nitrobenzoate (0.40 g, 2.05mmol) in CClTo a solution of methyl 2-methyl-5-nitrobenzoate (62.2) (1.5 g, 7.7 mmol) in carbon tetrachloride (30 mL) was added N-bromosuccinimide (NBS) (1.5 g, 8.42 mmol) and azobisisobutyronitrile (AIBN) (124 mg, 0.76 mmol). The reaction mixture was stirred at 90 °C for 5 h. TLC showed the reaction was complete. The reaction mixture was filtered, and the filtrate was quenched with the addition of water and extracted with ethyl acetate. The combined organic layers were washed with water and brine, dried over sodium sulfate, and concentrated to afford the crude product. The crude product was purified by column chromatography (DCM) to afford methyl 2-(bromomethyl)-5-nitrobenzoate (62.3) as a yellow solid (1.9 g, 90percent). [00887] LCMS: 314.0 [M+1]
Computed Properties
Molecular Weight:274.07
XLogP3:2.2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:272.96367
Monoisotopic Mass:272.96367
Topological Polar Surface Area:72.1
Heavy Atom Count:15
Complexity:253
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Benzoic acid, 2-(bromomethyl)-5-nitro-, methyl ester
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