3-BROMO-4-IODOBENZOIC ACID METHYL ESTER
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3-BROMO-4-IODOBENZOIC ACID METHYL ESTER
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CAS No:
249647-24-3
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Formula:
C8H6BrIO2
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Chemical Name:
3-BROMO-4-IODOBENZOIC ACID METHYL ESTER
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Synonyms:
methyl 3-bromo-4-iodobenzoate;3-Bromo-4-iodobenzoic acid methyl ester;3-Bromo-4-iodo-benzoic acid methyl ester;Benzoic acid, 3-bromo-4-iodo-, methyl ester;SCHEMBL544486;CTK4F4717;KS-00000NIF;DTXSID60590174;BCP20954;1936AB
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CAS No:
Safety Information
NONH for all modes of transport
3
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|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
3-BROMO-4-IODOBENZOIC ACID METHYL ESTER Use and Manufacturing
A solution of 4-amino-3-bromo-benzoic acid methyl ester (5.0 g, 22.0 mmol from Aldrich) in acetone (35 mL) was treated with 6M HCl (35 mL). The solution was cooled to 0° C. and treated dropwise with NaNOA solution of 4-amino-3-bromo-benzoic acid methyl ester (5.0 g, 22.0 mmol from Aldrich) in acetone (35 mL) was treated with 6M HCl (35 mL). General procedure: 2-aminobenzenethiol (10 g, 80mmol), 3, 4-difluorobenzonitrile (11.12, 80mmol) and ferric citrate (19.59g, 80mmol) were added in DMF (50.00 mL) at 25-30 0C. The reaction mixture was heated to 110C. Reaction mixture was monitored for the synthesis of compound 3 by TLC. (2ml of reaction mixture was withdrawn and separated in ethylacetate and water. Ethyl acetate solution concentrated and crystallised in isopropyl ether to give compound 3 for characterization). After completion of reaction by TLC, powdered potassium carbonate (16.58 g, 120mmol) was added to the solution and stirred for 1 hr. The mixture was heated to 110C till completion by TLC. After completion of reaction, the mass was cooled to 25-30 C. Ethyl acetate (150 mL) and DM water (150 mL) were added. Layers separated. Organic layer washed with water (150 mL), dried over sodium sulfate and concentrated. Isopropyl ether (IPE; 150 mL) was added to the slurry, filtered, washed with IPE. Dried under vacuum at 50 C (16.84g, 94%)
Computed Properties
Molecular Weight:340.94
XLogP3:3.1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:339.85959
Monoisotopic Mass:339.85959
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:174
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-BROMO-4-IODOBENZOIC ACID METHYL ESTER
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