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Chemical Structure| 874-98-6
Chemical Structure| 874-98-6
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CAS No. :874-98-6 MDL No. :MFCD00216590
Formula : C8H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :ZKSOJQDNSNJIQW-UHFFFAOYSA-N
M.W : 201.06 Pubchem ID :4067207
Synonyms :

Safety of [ 874-98-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 874-98-6 ]

* 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 [ 874-98-6 ]
  • Downstream synthetic route of [ 874-98-6 ]

[ 874-98-6 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 874-98-6 ]
  • [ 2039-67-0 ]
Reference: [1] Chemistry - A European Journal, 2012, vol. 18, # 5, p. 1383 - 1400
  • 2
  • [ 874-98-6 ]
  • [ 5071-96-5 ]
Reference: [1] Patent: CN105218382, 2016, A,
  • 3
  • [ 874-98-6 ]
  • [ 10516-71-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4516 - 4520
  • 4
  • [ 874-98-6 ]
  • [ 37116-80-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 24, p. 7444 - 7447
  • 5
  • [ 874-98-6 ]
  • [ 49617-80-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 10, p. 4239 - 4251
  • 6
  • [ 874-98-6 ]
  • [ 19614-12-1 ]
YieldReaction ConditionsOperation in experiment
55% With bromine In hexane; chloroform 1-Bromo-2-(bromomethyl)-4-methoxybenzene
To a solution of above-described crude 1-(bromomethyl)-3-methoxybenzene (152.5 g) in 1 L of chloroform a solution of 134 g (0.841 mol) of bromine in 200 ml of chloroform was added dropwise by vigorous stirring at room temperature.
The reaction mixture was stirred overnight at ambient temperature and then evaporated to dryness.
The residue was triturated with 1000 ml of n-hexane, and the precipitate was filtered off, washed with 100 ml of n-hexane, and then dried in vacuum.
An additional amount of the product was obtained by evaporation of mother liquor followed by treatment of the residue with 200 ml of n-hexane.
In total, this procedure gave 153 g (55percent overall yield for two stages) of 1-bromo-2-(bromomethyl)-4-methoxybenzene. (average of two runs)
Anal. calc. for C8H8Br2O : C, 34.32; H, 2.88. Found: C, 34.30; H, 3.01.
1H NMR (CDCl3): δ 4.48 (d, J = 8.8 Hz, 1H, 6-H), 7.02 (d, J = 3.0 Hz, 1H, 3-H), 6.76 (dd, J = 8.8 Hz, J = 3.0 Hz, 1H, 5-H), 4.58 (s, 2H, CH2Br), 3.83 (s, 3H, OMe).
55% With bromine In hexane; chloroform 1-Bromo-2-(bromomethyl)-4-methoxybenzene
To a solution of above-described crude 1-(bromomethyl)-3-methoxybenzene (152.5 g) in 1 L of chloroform a solution of 134 g (0.841 mol) of bromine in 200 ml of chloroform was added dropwise by vigorous stirring at room temperature.
The reaction mixture was stirred overnight at ambient temperature and then evaporated to dryness.
The residue was triturated with 1000 ml of n-hexane, and the precipitate was filtered off, washed with 100 ml of n-hexane, and then dried in vacuum.
An additional amount of the product was obtained by evaporation of mother liquor followed by treatment of the residue with 200 ml of n-hexane.
In total, this procedure gave 153 g (55percent overall yield for two stages) of 1-bromo-2-(bromomethyl)-4-methoxybenzene. (average of two runs)
Anal. calc. for C8H8Br2O: C, 34.32; H, 2.88. Found: C, 34.30; H, 3.01.
1H NMR (CDCl3): δ 4.48 (d, J=8.8 Hz, 1H, 6-H), 7.02 (d, J=3.0 Hz, 1H, 3-H), 6.76 (dd, J=8.8 Hz, J=3.0 Hz, 1H, 5-H), 4.58 (s, 2H, CH2Br), 3.83 (s, 3H, OMe).
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 19, p. 6286 - 6290
[2] Patent: EP2746301, 2014, A1, . Location in patent: Page/Page column
[3] Patent: US2015/344596, 2015, A1,
[4] Patent: WO2013/7650, 2013, A1, . Location in patent: Page/Page column 78; 79
  • 7
  • [ 874-98-6 ]
  • [ 6971-51-3 ]
Reference: [1] Canadian Journal of Chemistry, 1989, vol. 67, p. 1071 - 1076
  • 8
  • [ 874-98-6 ]
  • [ 74-89-5 ]
  • [ 41789-95-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 1, p. 40 - 44
  • 9
  • [ 874-98-6 ]
  • [ 41789-95-1 ]
Reference: [1] Medicinal Chemistry Research, 1995, vol. 5, # 4, p. 255 - 264
  • 10
  • [ 201230-82-2 ]
  • [ 874-98-6 ]
  • [ 1798-09-0 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 40, p. 7601 - 7604
  • 11
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  • [ 1798-09-0 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1964, vol. 29, p. 776 - 794
  • 12
  • [ 874-98-6 ]
  • [ 60760-04-5 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 1904
  • 13
  • [ 874-98-6 ]
  • [ 167145-13-3 ]
Reference: [1] Patent: CN104496769, 2016, B,
  • 14
  • [ 874-98-6 ]
  • [ 122-52-1 ]
  • [ 60815-18-1 ]
YieldReaction ConditionsOperation in experiment
95.9% at 90℃; Inert atmosphere Step 1: diethyl 3-methoxybenzylphosphonate[00246j A mixture of triethyl phosphite (1.45 g, 8.70 mmol) and 1-(bromomethyl)-3-methoxybenzene (1.507.50 mmol) was stirred under N2 at 90 °C overnight. The mixture was cooled to room temperature to give yellow oil (1.84 g, 95.9 percent). The reaction mixture was used directly for the next step without further operation. The compound was characterized by the following spectroscopic data:MS(ESI, pos.ion)m/z: 259.2 (M+1); exact mass of C12H1904P: 258.10.
Reference: [1] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 22, p. 7724 - 7730
[2] Patent: WO2015/90232, 2015, A1, . Location in patent: Paragraph 00246
[3] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 24, p. 7444 - 7447
[4] Journal of the American Chemical Society, 1976, vol. 98, # 18, p. 5574 - 5581
[5] Journal of Medicinal Chemistry, 2005, vol. 48, # 4, p. 1292 - 1295
[6] Journal of Medicinal Chemistry, 2007, vol. 50, # 24, p. 6116 - 6125
[7] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2012, vol. 86, p. 640 - 644
[8] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 24, p. 5871 - 5876
[9] Patent: CN104496769, 2016, B, . Location in patent: Paragraph 0017-0018
  • 15
  • [ 78-40-0 ]
  • [ 874-98-6 ]
  • [ 60815-18-1 ]
Reference: [1] Chinese Chemical Letters, 2010, vol. 21, # 3, p. 287 - 289
  • 16
  • [ 874-98-6 ]
  • [ 74597-04-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 10, p. 4239 - 4251
[2] Patent: WO2004/20408, 2004, A1, . Location in patent: Page 56
  • 17
  • [ 874-98-6 ]
  • [ 23450-27-3 ]
  • [ 99810-76-1 ]
Reference: [1] Dalton Transactions, 2015, vol. 44, # 47, p. 20577 - 20583
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