3-Bromo-4-methyl-5-nitrobenzoic acid
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3-Bromo-4-methyl-5-nitrobenzoic acid
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CAS No:
34545-20-5
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Formula:
C8H6BrNO4
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Chemical Name:
3-Bromo-4-methyl-5-nitrobenzoic acid
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Synonyms:
Benzoic acid,3-bromo-4-methyl-5-nitro-;3-Bromo-4-methyl-5-nitrobenzoic acid;3-Nitro-4-methyl-5-bromobenzoic acid
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CAS No:
3-Bromo-4-methyl-5-nitrobenzoic acid Use and Manufacturing
4-Methyl-3-nitrobenzoic acid (5.43 g, 30 mmol) and concentrated sulfuric acid (45 mL, 98percent) were added to a 250 mL two-neck flask, then 1, 3-dibromo-5, 5-dimethylhydantoin (4.29 g, 15 mmol) was added in portions. The reaction mixture was stirred for 16 h at rt. The resulting mixture was poured into ice-water (1000 mL). The mixture was extracted with ethyl acetate (150 mL x 2). The combined organic phases were washed with saturated brine (100 mL), dried over anhydrous sodium sulfate, filtered, and concentrated in vacuo, then the residue was purified by silica gel chromatography (methanol/dichloromethane (v/v) = 1/30) to give the title compound as a white solid (7.1 g, 91percent).MS (ES-API, pos. ion) m/z: 260.9 [M + 2]tDBDMH(14.3g, 0.05mol) was added to the solution of compound 1(18. lg, O.lmol) in concentrated HStep 3:; To a suspension of 3-amino-4-methyl-5-nitrobenzoic acid (50 g, 254 mmole) in a mixture of cone, hydrochloric acid (350 ml) and water (350 ml) was added at between 0-5
Computed Properties
Molecular Weight:260.04
XLogP3:2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:258.94802
Monoisotopic Mass:258.94802
Topological Polar Surface Area:83.1
Heavy Atom Count:14
Complexity:252
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-Bromo-4-methyl-5-nitrobenzoic acid
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