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Chemical Structure| 90050-64-9 Chemical Structure| 90050-64-9

Structure of 90050-64-9

Chemical Structure| 90050-64-9

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3-bromo-4-(hydroxymethyl)benzoic acid

CAS No.: 90050-64-9

,98%

4.5 *For Research Use Only !

Cat. No.: A1272087 Purity: 98%

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    Product Details of [ 90050-64-9 ]

    CAS No. :90050-64-9
    Formula : C8H7BrO3
    M.W : 231.04
    SMILES Code : O=C(O)C1=CC=C(CO)C(Br)=C1

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    Application In Synthesis of [ 90050-64-9 ]

    * All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

    • Downstream synthetic route of [ 90050-64-9 ]

    [ 90050-64-9 ] Synthesis Path-Downstream   1~2

    • 1
    • [ 908094-01-9 ]
    • [ 90050-64-9 ]
    • [ 90326-62-8 ]
    • 2
    • [ 91760-66-6 ]
    • [ 90050-64-9 ]
    YieldReaction ConditionsOperation in experiment
    92% With sodium tetrahydroborate; In tetrahydrofuran; at 0 - 20℃; for 3h; Step 7: Preparation of 3-bromo-4-(hydroxymethyl)benzoic acid. [0692] To a mixture of <strong>[91760-66-6]3-bromo-4-formylbenzoic acid</strong> (300 mg, 1.31 mmol) in THF (15 mL) was added NaBFL (50 mg, 1.3 mmol) in portions at 0 C, then warmed to 20 C and stirred for 3 h to give a black suspension. LCMS showed the reaction was completed. The mixture was quenched with water (15 mL), then adjust to pH = 1 with HC1 (1M). The mixture was extracted with EtOAc (15 mL x2). The combined extracts were washed with brine (20 mL x 2), dried over NaiSOr. filtered and concentrated under reduced pressure to give 3-bromo-4- (hydroxymethyl)benzoic acid (280 mg, yield: 92%) as a white solid. 'H NMR (400 MHz, DMSO-ifc) d 4.55 (2H, d, J = 5.2 Hz), 5.62 (1H, t, J= 5.2 Hz), 7.67 (1H, d, J = 7.6 Hz), 7.96 (1H, dd, J= 8.0, 1.2 Hz), 8.03 (1H, d, J= 1.2 Hz).
    91% With sodium tetrahydroborate; In tetrahydrofuran; at 0 - 20℃; for 3h; To a mixture of <strong>[91760-66-6]3-bromo-4-formylbenzoic acid</strong> (500 mg, 2.18 mmol) in anhydrous THF (15 mL) was added NaBH4 (83 mg, 2.18 mmol) in portions at 0 C, then warmed to 20 C and stirred for 3 h to give a black suspension. LCMS showed the reaction was completed. The mixture was quenched with water (10 mL). The pH of the mixture was adjusted to 2 with 1N aqueous HC1, then extracted with EtOAc (20 mL x2), the combined extracts was washed with brine (30 mL x2), dried over anhydrous NaiSOi. filtered and concentrated under reduced pressure to give 3-bromo-4-(hydroxymethyl)benzoic acid (460 mg, yield: 91%) as a white solid. NMR (400 MHz, DMSO-rie) d 4.56 (2H, d , J= 5.2 Hz), 5.63 (1H, brs), 7.67 (1H, d, J = (1480) 8.0 Hz), 7.97 (1H, dd, J= 8.0, 1.6 Hz), 8.04 (1H, d , J= 1.6 Hz), 13.19 (1H, brs).
     

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