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CAS No. :1711-09-7 MDL No. :MFCD00000669
Formula : C7H4BrClO Boiling Point : -
Linear Structure Formula :- InChI Key :PBOOZQFGWNZNQE-UHFFFAOYSA-N
M.W : 219.46 Pubchem ID :74377
Synonyms :

Safety of [ 1711-09-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501 UN#:3265
Hazard Statements:H302-H312-H314-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1711-09-7 ]

* 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 [ 1711-09-7 ]
  • Downstream synthetic route of [ 1711-09-7 ]

[ 1711-09-7 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 1711-09-7 ]
  • [ 6148-64-7 ]
  • [ 21575-91-7 ]
YieldReaction ConditionsOperation in experiment
99% With magnesium chloride; triethylamine In acetonitrile Example 2 Part A
3-(3-Bromophenyl)-3-oxopropanoic Acid Ethyl Ester
To potassium ethyl malonate (3.25 g, 19.13 mmol) in acetonitrile (50 mL) was sequentially added triethyl amine (4.1 mL, 29.16 mmol) and magnesium chloride (2.16 g, 22.78 mmol) at room temperature.
After stirring the reaction mixture at room temperature for 2 hours, 3-bromobenzoyl chloride (2.0 g, 9.11 mmol) was added and the mixture was heated at 60° C. for 18 hours, concentrated under reduced pressure and partitioned between ethyl acetate (100 mL) and 1N HCl (25 mL).
The ethyl acetate layer was dried over sodium sulfate and concentrated under reduced pressure to yield the title compound (2.45 g, 99percent).
1H NMR (CDCl3): δ 8.1 (s, 1H), 7.85 (d, 1H), 7.7 (d, 1H), 7.35 (t, 1H), 4.3 (m, 2H), 3.4 (s, 1H), 1.3 (m, 3H).
Reference: [1] Patent: US2002/40022, 2002, A1,
  • 2
  • [ 1711-09-7 ]
  • [ 591-18-4 ]
Reference: [1] Nature Chemistry, 2018, vol. 10, # 10, p. 1016 - 1022
  • 3
  • [ 1711-09-7 ]
  • [ 126261-84-5 ]
  • [ 591-18-4 ]
  • [ 52710-27-7 ]
Reference: [1] Nature Chemistry, 2018, vol. 10, # 10, p. 1016 - 1022
  • 4
  • [ 1711-09-7 ]
  • [ 22726-00-7 ]
Reference: [1] American Chemical Journal, 1897, vol. 19, p. 344
[2] Patent: US6518257, 2003, B1,
[3] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 10, p. 2544 - 2546
  • 5
  • [ 1711-09-7 ]
  • [ 39115-96-3 ]
YieldReaction ConditionsOperation in experiment
41%
Stage #1: With 1,4-diaza-bicyclo[2.2.2]octane In methanol at 20℃;
Stage #2: With hydrazine hydrate In methanol at 55℃;
Into a 500-mL round-bottom flask was added a solution of 1,4- diazabicyclo[2.2.2]octane (DABCO) (11.24 g, 100 mmol, 1.10 equiv) in methanol (140 mL). This was followed by the addition of 3-bromobenzoyl chloride (20 g, 91.13 mmol, 1.00 equiv) dropwise with stirring at 20 °C. The resulting solution was stirred for 1 h at room temperature. To this was added hydrazine hydrate (36 mL, 0.593 mol, 6.5 equiv) dropwise with stirring. The resulting solution was stirred overnight at 55 °C. The resulting solution was diluted with 140 mL of water. The solid formed was collected by filtration to furnish 8 g (41percent) of 3- bromobenzohydrazide as a white solid
Reference: [1] Patent: WO2016/138335, 2016, A1, . Location in patent: Paragraph 00217
[2] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 1, p. 192 - 194
[3] Journal of Molecular Structure, 2016, vol. 1117, p. 8 - 16
[4] Journal of Molecular Structure, 2017, vol. 1138, p. 177 - 191
  • 6
  • [ 1711-09-7 ]
  • [ 62-53-3 ]
  • [ 63710-33-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 12, p. 5760 - 5773
  • 7
  • [ 1711-09-7 ]
  • [ 30951-66-7 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 5380,5383
[2] Journal of the American Chemical Society, 1955, vol. 77, p. 3763,3764
  • 8
  • [ 1711-09-7 ]
  • [ 1907-33-1 ]
  • [ 69038-74-0 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 4, p. 1144 - 1157
  • 9
  • [ 1711-09-7 ]
  • [ 865-47-4 ]
  • [ 69038-74-0 ]
Reference: [1] Inorganic Chemistry, 2016, vol. 55, # 20, p. 10767 - 10773
  • 10
  • [ 1711-09-7 ]
  • [ 1068-55-9 ]
  • [ 2415-93-2 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 25, p. 5593 - 5595
  • 11
  • [ 1711-09-7 ]
  • [ 4885-18-1 ]
Reference: [1] Chemistry Letters, 1994, # 6, p. 1057 - 1060
  • 12
  • [ 1711-09-7 ]
  • [ 80866-82-6 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 24, p. 7507 - 7513
[2] Chemistry - A European Journal, 2014, vol. 20, # 24, p. 7507 - 7513
  • 13
  • [ 1711-09-7 ]
  • [ 190777-77-6 ]
  • [ 223671-15-6 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 18, p. 4718 - 4721
  • 14
  • [ 1711-09-7 ]
  • [ 190777-77-6 ]
  • [ 223671-15-6 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 18, p. 4718 - 4721
  • 15
  • [ 1711-09-7 ]
  • [ 100-47-0 ]
  • [ 864377-31-1 ]
YieldReaction ConditionsOperation in experiment
66.7%
Stage #1: at 0 - 5℃; for 0.5 h; Inert atmosphere; Cooling with ice
Stage #2: With antimonypentachloride In dichloromethane at 20℃; for 1 h; Inert atmosphere
Stage #3: With ammonia In water at 0 - 20℃; for 3.5 h; Cooling with ice
(1)
Synthesis of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine
To a two-neck flask having been substituted with nitrogen, 3-bromobenzoyl chloride (11.0 mmol, 2.41 g), benzonitrile (22.0 mmol, 2.27 g) and 15 mL of methylene chloride were added, and stirred under cooling (0 to 5ºC) over an ice bath for 30 minutes.
Antimony chloride (11.0 mmol, 3.30 g) was added dropwise thereto, and then the mixture was stirred at room temperature for 1 hour.
Thereafter, the mixture was heated under refluxing for 12 hours.
After standing to cool to room temperature, the yellow solid matter thus deposited was collected by filtering under suction and dried in vacuum.
The resulting yellow solid matter was added to 75 mL of 28percent aqueous ammonia cooled (0 to 5ºC) over an ice bath, and the mixture was stirred for 30 minutes.
Thereafter, the mixture was stirred at room temperature for 3 hours.
The white solid matter thus deposited was collected by filtering under suction, washed with water, and then dried in vacuum.
The resulting white solid matter was added to 30 mL of N,N-dimethylformamide having been heated to 155ºC, the mixture was stirred for 10 minutes, and the insoluble solid matter was filtered off under suction.
The operation was repeated twice for purifying the product.
Thereafter, N,N'-dimethylformamide was distilled off under heating and reduced pressure, thereby providing 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine as the target product (yield amount: 2.85 g, yield: 66.7percent).
1H-NMR (CDCl3, 300 MHz) δ = 5.99 (d, 2H), 6.61 (t, 2H), 6.67 (t, 2H), 6.73 (d, 2H), 7.55 (m, 7H), 7.82 (t, 1H), 8.75 (s, 1H), 8.76 (d, 4H), 8.90 (d, 1H)
MS MALDI-MS m/z: 490
Reference: [1] Patent: EP2808323, 2014, A1, . Location in patent: Paragraph 0100-0101
[2] Journal of Materials Chemistry C, 2018, vol. 6, # 34, p. 9049 - 9054
  • 16
  • [ 1711-09-7 ]
  • [ 1670-14-0 ]
  • [ 864377-31-1 ]
YieldReaction ConditionsOperation in experiment
72%
Stage #1: With triethylamine In 5,5-dimethyl-1,3-cyclohexadiene at 0 - 60℃; for 3.5 h; Inert atmosphere
Stage #2: With 1,1,3,3-tetramethyldisilazane In 5,5-dimethyl-1,3-cyclohexadiene at 150℃; for 5 h; Inert atmosphere
Under an argon stream, benzamidine hydrochloride (470 mg, 3.0 mmol) was suspended in xylene (7.5 mL).The suspension was cooled to 0 ° C., triethylamine (420 μL, 3.0 mmol) and 3-bromobenzoyl chloride (130 μL, 1.0 mmol) were added, and the mixture was stirred at 0 ° C. for 30 minutes and further at 60 ° C. for 3 hours.After allowing to cool, 1,1,3,3-tetramethyldisilazane (520 μL, 3.0 mmol) was added to the reaction mixture, and the mixture was stirred at 150 ° C. for 5 hours.After standing to cool, the low boiling fraction was distilled off under reduced pressure from the reaction mixture, water was added to the obtained residue, and the solid was filtered off.The solid was washed with water, methanol, then hexane.The obtained solid was dried under reduced pressure to obtain the objective 2- (3-bromophenyl) -4,6-diphenyl-1,3,5-triazine as a white solid (278 mg, 72percent).
Reference: [1] Patent: JP2018/30792, 2018, A, . Location in patent: Paragraph 0140-0141
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