4-BROMO-3-METHOXYBENZOIC ACID 98
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4-BROMO-3-METHOXYBENZOIC ACID 98
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CAS No:
56256-14-5
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Formula:
C8H7BrO3
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Chemical Name:
4-BROMO-3-METHOXYBENZOIC ACID 98
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Synonyms:
4-Bromo-3-methoxybenzoic acid;2-Bromo-5-carboxyanisole;2-Bromo-5-carboxyanisole, 4-Bromo-m-anisic acid;56256-14-5;4-BROMO-3-METHOXYBENZOIC ACID 98;4-Bromo-3-methoxybenzoic acid 98%
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CAS No:
Safety Information
Xi
Irritant/Keep Cold
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-BROMO-3-METHOXYBENZOIC ACID 98 Use and Manufacturing
Aq. sodium hydroxide (2 M, 40 mL) was added to a solution of methyl 4-bromo-3-methoxy-benzoate (13, 6.52 g, 27.1 mmol) in methanol (200 mL) and the mixture was stirred for 6 h at room temp. Deionized water (100 mL) was added and methanol was distilled off in vacuo.The remaining aq. phase was washed with dichloromethane (3 x 100 mL) and acidified with hydrochloric acid (6 M). The precipitate was filtered off and was washed thoroughly with water yielding a colourless solid. Yield: 4.10 g (17.8 mmol, 66percent)(ref[5]: 89percent). M. p.: 220 °C.1H NMR (500 MHz, DMSO-d6): δ = 13.21 (br. s, 1H, CO2H), 7.71 (d, 1H, 3J = 8.2 Hz, Ar-H-5), 7.54 (d, 1H, 4J = 1.8 Hz, Ar-H-2), 7.46 (dd, 1H, 3J = 8.2 Hz, 4J = 1.8 Hz, Ar-H-6), 3.91 (s, 3H, OCH3) ppm.13C NMR (125 MHz, DMSO-d6): δ = 167.1 (s, CO2H), 155.9 (s, Ar-C-3), 133.6 (d, Ar-C-5), 132.1 (s, Ar-C-1), 123.2 (d, Ar-C-6), 116.5 (s, Ar-C-4), 113.0 (d, Ar-C-2), 56.8 (q, OCH3) ppm. MS(EI, 70 eV): m/z = 230/232 (100/98) [M]+·.To a solution of 4-bromo-3-methoxy-benzoic acid methyl ester (6.875 mmol, 1.676 mL) in a mixture 1:1 of THF/MeOH (15 ML), lithium hydroxide (7.553 mmol, 0.180 g) was added, and the reaction was stirred at RT overnight before distillation of volatiles. To a stirred solution of methyl 4-bromo-3-methoxybenzoate (11.2 g) in THF (130 mL), methanol (45 mL) and water (45 mL) was added a 1 M solution of lithium hydroxide in water (140 mL). The mixture was stirred at room temperature for 1 h. The solvent was removed in vacuum. Water was added and 1 N hydrochloric acid was added with ice bath cooling until pH 4 was reached. The precipitated solid was collected by filtration, washed with water and dried in vacuum to give 10.1 g of the title compound, that was used without further purification. To a stirred solution of methyl 4-bromo-3-methoxybenzoate (11.2 g) in THF (130 mL), methanol (45 mL) and water (45 mL) was added a 1 M solution of lithium hydroxide in water (140 mL). The mixture was stirred at room temperature for 1 h. The solvent was removed in vacuum. Water was added and I N hydrochloric acid was added with ice bath cooling until pH 4 was reached. The precipitated solid was collected by filtration, washed with waterand dried in vacuum to give 10.1 g of the title compound, that was used without further purification.1H-NMR (300MHz, DMSO-d6): a [ppm] = 3.87 (5, 3H), 7.42 (dd, 1H), 7.50 (d, 1H), 7.68 (d, 1H), 13.21 (br. s., 1H).To a stirred solution of methyl 4-bromo-3-methoxybenzoate (11.2 g) in THF (130 mL), methanol (45 mL) and water (45 mL) was added a 1 M solution of lithium hydroxide in water (140 mL).
Computed Properties
Molecular Weight:231.04
XLogP3:2.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:229.95786
Monoisotopic Mass:229.95786
Topological Polar Surface Area:46.5
Heavy Atom Count:12
Complexity:172
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-BROMO-3-METHOXYBENZOIC ACID 98
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