4-BroMo-5-fluoro-2-nitro-benzoic acid Methyl ester
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4-BroMo-5-fluoro-2-nitro-benzoic acid Methyl ester
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CAS No:
1220886-29-2
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Formula:
C8H5BrFNO4
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Chemical Name:
4-BroMo-5-fluoro-2-nitro-benzoic acid Methyl ester
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Synonyms:
Methyl 4-bromo-5-fluoro-2-nitrobenzoate;Benzoic acid, 4-bromo-5-fluoro-2-nitro-, methyl ester;4-Bromo-5-fluoro-2-nitro-benzoic acid methyl ester;SCHEMBL2609072;DTXSID20737321;CL8563;MFCD21606583;ZINC91692986;AKOS022172288;CS-W022848
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CAS No:
4-BroMo-5-fluoro-2-nitro-benzoic acid Methyl ester Basic Attributes
278.0320032
276.939
DTXSID20737321
4-BroMo-5-fluoro-2-nitro-benzoic acid Methyl ester Use and Manufacturing
To a stirred solution of 4-bromo-5-fluoro-2-nitrobenzoic acid (Ark Pharm, 5.387 g, 20.40 mmol) in DMF (80.0 mL) at 0° C. was added potassium carbonate (5.870 g, 42.47 mmol), followed by methyl iodide (8.789 g, 61.92 mmol). After stirring at 0° C. for 15 min., the reaction was heated to 40° C. for 2 h. The mixture was filtered and concentrated. The residue was dissolved in EtOAc (150 mL), washed with water (2*100 mL), brine (100 mL), dried over NaTo a solution of 4-bromo-5-fluoro-2-nitrobenzoic acid (500 mg, 1.89 mmol) in dry acetonitrile (5 mL) was added at 0°C a solution of (trimethylsilyl)diazomethane (2M in diethyl ether, 2.23 mL, 4.46 mmol). To a solution of methyl 4-bromo-3-fluorobenzoate (372 g, 1 .6 mol, 1 .0 eq.) in HGeneral procedure: To a suspension of 2-amino-3-methyl-6-(trifluoromethyl)benzoic acid (1.0 g, 4.4 mmol, 1.0 eq) and K2CO3 (1.2 g, 8.8 mmol, 2 eq) in DMF (20 mL) at 0 C. was added MeI (0.9 g, 6.1 mmol, 1.5 eq) dropwise and the mixture was allowed to warm to RT and stirred for 16 h. The mixture was poured into water (20 mL) and extracted with EtOAc (30 mL*3). The combined organic layers were dried over Na2SO4 and concentrated under reduced pressure. The residue was purified by column chromatography (Petroleum ether:EtOAc, 50:1, v/v) to afford the title compound (740 mg, 69%) as a brown oil. LCMS: [M+H]+ 234.2.
Computed Properties
Molecular Weight:278.03
XLogP3:2.4
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:276.93860
Monoisotopic Mass:276.93860
Topological Polar Surface Area:72.1
Heavy Atom Count:15
Complexity:270
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Business licensedTrader Supplier of pharmaceutical intermediates,excipients,plant extracts,food additives,CDMO,fine cheimcals,Octadecanedioic acid,Eicosanedioic AcidInquiryCAS No.: 1220886-29-2Grade: Pharmaceutical GradeContent: 95%
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4-BroMo-5-fluoro-2-nitro-benzoic acid Methyl ester
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