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[ CAS No. 69696-35-1 ]

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2D
Chemical Structure| 69696-35-1
Chemical Structure| 69696-35-1
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Product Details of [ 69696-35-1 ]

CAS No. :69696-35-1MDL No. :MFCD13705450
Formula : C6H6BrClN2 Boiling Point : 264.9±35.0°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :221.48Pubchem ID :12490576
Synonyms :

Computed Properties of [ 69696-35-1 ]

TPSA : 25.8 H-Bond Acceptor Count : 2
XLogP3 : 2.7 H-Bond Donor Count : 0
SP3 : 0.33 Rotatable Bond Count : 0

Safety of [ 69696-35-1 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 69696-35-1 ]

  • Upstream synthesis route of [ 69696-35-1 ]
  • Downstream synthetic route of [ 69696-35-1 ]

[ 69696-35-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 858269-28-0 ]
  • [ 69696-35-1 ]
YieldReaction ConditionsOperation in experiment
63% at 110℃; for 3.00 h; b) 5-bromo-4-chloro-2,6-dimethylpyrimidine. A mixture of 5-bromo-2,6- dimethylpyrimidin-4-ol (3.95 g, 19.45 mmol) and phosphorus oxychloride (6 mL, 64.4 mmol) was heated at 1 10 °C for 3h. The solution was concentrated, and water was then added slowly and cautiously to afford a precipitate. The solid was filtered and washed with water, and dried to give the title compound (2.73 g, 63percent). LCMS (ES+) m/e 221 [M+H]+.
48% at 110℃; for 18.00 h; 5-Bromo-4-chloro-2,6-dimethylpyrimidine (B1.2) (0348) A mixture of B1.1 (134 g, 0.66 mol) in 500 mL of POCl3 was stirred at 110° C. for 18 h. Excess POCl3 was removed under vacuum, the residue was poured into 1000 g crushed ice. Then solid NaHCO3 was added carefully to adjust pH to 8-9. The aqueous was extracted with ethyl acetate (1.5 L×3), and the combined organic layers were washed with brine (1.0 L×2), dried over Na2SO4, concentrated to give the title compound (71 g, 48percent) as a white solid. LC-MS: [M+H]+=223.0.
48% at 110℃; for 18.00 h; A mixture of B16.2 (134 g, 0.66 mol) in 500 mL of POCl3 was stirred at 110 C for 18 h. Excess POCl3 was removed under vacuum, the residue was poured into 1000 g crushed ice. Then solid NaHCO3 was added carefully to adjust pH to 8-9. The aqueous was extracted with ethyl acetate (1.5 L × 3), and the combined organic layers were washed with brine (1.0 L × 2), dried over Na2SO4, concentrated to give the title compound (71 g, 48percent) as a white solid. LC-MS: [MH]+ = 223.
48% at 110℃; for 18.00 h; A mixture of BI .1(134 g,0.66 mol) in 500 mL of POd3 was stirred at 110 °C for 18 h. Excess POd3 wasremoved under vacuum, the residue was poured into 1000 g crushed ice. Then solid NaHCO3 was added carefully to adjust pH to 8-9. The aqueous was extracted with ethyl acetate (1 .5 L x 3), and the combined organic layers were washed with brine (1 .0 L x 2), dried over Na2SO4, concentrated to give the title compound (71 g, 48percent) as a white solid. LC-MS: [M+H] = 223.0.

Reference: [1] Patent: WO2013/96151, 2013, A1. Location in patent: Page/Page column 131
[2] Patent: US2016/176882, 2016, A1. Location in patent: Paragraph 0346; 0348
[3] Patent: WO2017/221092, 2017, A1. Location in patent: Paragraph 00202
[4] Patent: WO2017/221100, 2017, A1. Location in patent: Paragraph 00160
  • 2
  • [ 6622-92-0 ]
  • [ 69696-35-1 ]
Reference: [1] Patent: WO2013/96151, 2013, A1
[2] Patent: US2016/176882, 2016, A1
[3] Patent: WO2017/221092, 2017, A1
[4] Patent: WO2017/221100, 2017, A1
  • 3
  • [ 858269-28-0 ]
  • [ 69696-35-1 ]
Reference: [1] Yakugaku Zasshi, 1937, vol. 57, p. 579,581; dtsch. Ref. S. 109, 111[2] Chem.Abstr., 1937, p. 6238
  • 4
  • [ 6622-92-0 ]
  • [ 69696-35-1 ]
Reference: [1] Yakugaku Zasshi, 1937, vol. 57, p. 579,581; dtsch. Ref. S. 109, 111[2] Chem.Abstr., 1937, p. 6238
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