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Product Details of [ 99586-84-2 ]

CAS No. :99586-84-2 MDL No. :MFCD00230148
Formula : C9H9ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LCWKTHHPYGUFHR-UHFFFAOYSA-N
M.W : 184.62 Pubchem ID :5077673
Synonyms :

Safety of [ 99586-84-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 99586-84-2 ]

* 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.

  • Upstream synthesis route of [ 99586-84-2 ]
  • Downstream synthetic route of [ 99586-84-2 ]

[ 99586-84-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 99586-84-2 ]
  • [ 188187-03-3 ]
YieldReaction ConditionsOperation in experiment
100% With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane at 90℃; for 3.45 h; A suspension of methyl 3-chloro-2-methylbenzoate obtained in Example 10b (1 g, 5.42 mmol), carbon tetrachloride (13.3 ml), N-bromosuccinimide (1.06 g, 5.96 mmol) and benzoyl peroxide (3.5 mg, 0.0108 mmol) was heated in a 90° C. oil bath under a nitrogen stream.
After three hours and 45 minutes, heating was completed, and the mixture was diluted with water, ethyl acetate and a saturated aqueous sodium bicarbonate solution.
The organic layer was washed with a saturated aqueous sodium bicarbonate solution, dried over anhydrous magnesium sulfate, filtered and concentrated to give the title compound (1.43 g, yield: 100percent).
1H-NMR (400 MHz, CDCl3) δ ppm; 4.00 (3H, s), 5.12 (2H, s), 7.32 (1H, t, J=8 Hz), 7.58 (1H, dd, J=2, 8 Hz), 7.86 (1H, dd, J=2, 8 Hz).
100% With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane at 90℃; for 3.75 h; Inert atmosphere (Example 10c) Methyl 2-(bromomethyl)-3-chlorobenzoate
A suspension of methyl 3-chloro-2-methylbenzoate obtained in Example 10b (1 g, 5.42 mmol), carbon tetrachloride (13.3 ml), N-bromosuccinimide (1.06 g, 5.96 mmol) and benzoyl peroxide (3.5 mg, 0.0108 mmol) was heated in a 90°C oil bath under a nitrogen stream.
After three hours and 45 minutes, heating was completed, and the mixture was diluted with water, ethyl acetate and a saturated aqueous sodium bicarbonate solution.
The organic layer was washed with a saturated aqueous sodium bicarbonate solution, dried over anhydrous magnesium sulfate, filtered and concentrated to give the title compound (1.43 g, yield: 100percent).
1H-NMR (400 MHz, CDCl3) δ ppm; 4.00 (3H, s), 5.12 (2H, s), 7.32 (1H, t, J=8 Hz), 7.58 (1H, dd, J=2, 8 Hz), 7.86 (1H, dd, J=2, 8 Hz).
82% With N-Bromosuccinimide; dibenzoyl peroxide In benzene s
2-Chloro-6-methyl carboxylate benzylbromide
To a solution of methyl 3-chloro-2-methylbenzoate (1.30 g, 7.04 mmol) in benzene (20 mL) was added NBS (1.50 g, 8.45 mmol) and benzoyl peroxide (0.20 g, 0.83 mmol).
After stirring at reflux for 18 h, the mixture was poured into water, and the resulting mixture was extracted with ethyl acetate (3*50 mL).
The combined organic extracts were washed with brine and dried (Na2 SO4).
After removing the solvent under reduced pressure, flash column chromatography (1:1 ether/hexane) of the residue gave 1.87 g (82percent) of the title compound as a dark oil: 1 H NMR (250 MHz, CDCl3) d 7.72 (d, 1H), 7.55 (d, 1H), 7.21 (t, 1H), 5.09 (s, 2H), 3.92 (s, 3H.
Reference: [1] Patent: US2013/65925, 2013, A1, . Location in patent: Paragraph 0338; 0339
[2] Patent: EP2757103, 2014, A1, . Location in patent: Paragraph 0215
[3] Patent: US5958968, 1999, A,
[4] Patent: WO2004/58717, 2004, A1, . Location in patent: Page 77
[5] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 1, p. 360 - 365
[6] Patent: WO2005/16913, 2005, A1, . Location in patent: Page/Page column 68-69
[7] Patent: WO2005/121130, 2005, A2, . Location in patent: Page/Page column 560
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