4-BROMO-2-METHYLBENZYLAMINE
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4-BROMO-2-METHYLBENZYLAMINE
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CAS No:
376646-62-7
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Formula:
C8H10BrN
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Chemical Name:
4-BROMO-2-METHYLBENZYLAMINE
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Synonyms:
4-BROMO-2-METHYLBENZYLAMINE;RARECHEM AL BW 0436;(4-BroMo-2-Methylphenyl)MethanaMine;1-(4-bromo-2-methylphenyl)methanamine;4-Bromo-2-methylbenzenemethanamine;(4-Bromo-2-methylphenyl);Benzenemethanamine, 4-bromo-2-methyl-
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CAS No:
4-BROMO-2-METHYLBENZYLAMINE Use and Manufacturing
To a solution of 4-bromo-2-methylbenzonitrile (3.0 g, 15 mmol) in anhydrous THF (20 mL) under nitrogen at 0 °C was added 1.0 M solution of borane in THF (46 mL). The reaction mixture was stirred at 0 °C for 1 h, and heated at 80 °C overnight. The reaction mixture was cooled to 0 °C and slowly quenched with MeOH, concentrated in vacuo. The crude product was treated with EtOAc (20 mL) and 4 M of HC1 in 1, 4-dioxane (8.0 mL, 32 mmol) for 5 mm. The solid was filtered, rinsed with diethyl ether, dried to give the title compound as a white powder (3.24 g, yield: 100percent). LCMS: RT 0.75 mm.; MH+ 200.0. ‘H NMR (300 MHz, DMSOd6) 5: 8.28 (br. s., 2H), 7.42 - 7.54 (m, 2H), 7.34 (d, J = 7.93 Hz, 1H), 3.99 (d, J = 4.15 Hz, 2H), 2.35 (s, 3H).[0114] To a solution of 4-bromo-2-methylbenzonitrile (3 g, 15 mmol) in THF (20 mL), BHTo a solution of 4-bromo-2-methylbenzonitrile (3 g, 15 mmol) in THF (20 mL) was added BHTo a suspension of (4-bromo-2-methyl-phenyl)methanamine (1 .02 g, 5.10 mmol) and DIPEA (2.66 mL, 15.29 mmol) in anhydrous THF (20 mL), cooled at 0 °C under a nitrogen atmosphere, was added 2-methoxybenzoyl chloride (0.83 mL, 5.61 mmol). The reaction mixture was stirred overnight at room temperature, quenched with a saturated aqueous solution of ammonium chloride and then extracted with EtOAc (x3). The combined organics were washed with brine, dried over Na2S04 and filtered then concentrated under reduced pressure. Further purification by flash column chromatography on silica gel eluting with 0-30percent EtOAc in heptane gave /V-[(4-bromo-2-methyl- phenyl)methyl]-2-methoxy-benzamide (0.83 g, 2.49 mmol, 49percent yield) as a white solid. UPLC-MS (ES+, Short acidic): 1 .85 min, m/z 336.1 [M+2]+
Computed Properties
Molecular Weight:200.08
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:198.99966
Monoisotopic Mass:198.99966
Topological Polar Surface Area:26
Heavy Atom Count:10
Complexity:105
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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