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[ CAS No. 61809-40-3 ] {[proInfo.proName]}

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Chemical Structure| 61809-40-3
Chemical Structure| 61809-40-3
Structure of 61809-40-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61809-40-3 ]

CAS No. :61809-40-3 MDL No. :MFCD20921580
Formula : C9H9BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BFPGCWOVXJFKPY-UHFFFAOYSA-N
M.W : 245.07 Pubchem ID :291678
Synonyms :

Safety of [ 61809-40-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 61809-40-3 ]

* 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 [ 61809-40-3 ]

[ 61809-40-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 7151-68-0 ]
  • [ 61809-40-3 ]
YieldReaction ConditionsOperation in experiment
95% With bromine; acetic acid; In water; at 20 - 60℃; for 2h; 37 Bromine (23 g, 144 mmol) was added dropwise to a suspension of 126 <strong>[7151-68-0]3-methoxy-4-methylbenzoic acid</strong> (20 g, 120 mmol) in 4 acetic acid (153 mL) and 86 water (153 mL) at room temperature. The reaction mixture was heated to 60 C. for 2 h. After cooling to room temperature, the reaction mixture was filtered and rinsed with cold water (400 mL) to afford 127 product 17A (28 g, 95% yield) as a white solid: 1H NMR (400 MHz, DMSO-d6) delta 13.26 (br, 1H), 7.48 (s, 1H), 7.28 (s, 1H), 3.82 (s, 3H), 2.16 (s, 3H); ESI m/z 268.9, 266.9 [M+Na].
With bromine; In water; acetic acid; at 20 - 60℃; for 2h; Synthesis of 2-bromo-substituted benzoic acids was performed in analogy to described methods (Tetrahedron Letters, 2009, 50, 1267-1269, J. Org. Chem, 2007, 72, 9786-9789). 2-Bromo-5-methoxy-4-methyl-benzoic acidBr2 (0.74 mL, 14.4 mmol) was added to a RT suspension of <strong>[7151-68-0]3-methoxy-4-methylbenzoic acid</strong> (2.0 g, 12 mmol) in acetic acid (15 mL) and water (15 mL) and the resulting mixture was heated to 60C for 2h. The reaction mixture was cooled to RT and filtered rinsing with cold water (40 mL) to yield 2-bromo-5-methoxy-4-methylbenzoic acid as a white solid that was used further without purification. LC-MS A: tR = 0.76 min, [M+H]+ = No ionisation. 1 H NMR (DMSO) deltaEta: 7.49 (s, 1 H), 7.29 (s, 1 H), 3.82 (s, 3 H), 2.17 (s, 3 H).
With bromine; In water; acetic acid; at 60℃; for 2h; Step A: Br2 (1.1 1 mL, 21 .7 mmol) was added to a rt suspension of <strong>[7151-68-0]3-methoxy-4-methylbenzoic acid</strong> (3.00 g, 18.1 mmol) in a mixture of acetic acid (23 mL) and water (23 mL) and the mixture was heated to 60C for 2h. The mixture was allowed to reach rt and the solids were filtered and rinsed with water to yield 2-bromo-5-methoxy-4-methylbenzoic acid as a white solid which was used as such in the next step. LC-MS A: tR = 0.76 min, no ionization
With bromine; acetic acid; In water; at 60℃; for 2h; 2-Bromo-5-methoxy-4-methyl-benzoic acidBr2 (0.74 mL, 14.4 mmol) was added to a rt suspension of <strong>[7151-68-0]3-methoxy-4-methylbenzoic acid</strong>(2.00 g, 12 mmol) in acetic acid (15 mL) and water (15 mL), then the mixture was heated to60C for 2h. The mixture was allowed to reach rt and the solids were filtered off and rinsed with cold water (40 mL) to yield 2-bromo-S-methoxy-4-methylbenzoic acid as a white solid which was used further without purification. LC-MS A: tR = 0.76 mi [M+H] = no ionization. 1H NMR (DMSO) : 7.49 (5, 1 H), 7.29 (5, 1 H), 3.82 (5, 3 H), 2.17 (5, 3 H).
With bromine; acetic acid; In water; at 20 - 60℃; for 2h; Step A: Br2 (1.11 mL, 21.7 mmol) was added to a rt suspension of <strong>[7151-68-0]3-methoxy-4-methylbenzoic acid</strong> (3.00 g, 18.1 mmol) in a mixture of acetic acid (23 mL) and water (23 mL) and the mixture was heated to 6000 for 2h. The mixture was allowed to reach rt and the solids were filtered andrinsed with water to yield 2-bromo-5-methoxy-4-methylbenzoic acid as a white solid which was used as such in the next step. LC-MS A: tR = 0.76 mm, no ionization.
With bromine; acetic acid; In water; at 60℃; for 2h; Br2 (0.74 mL, 14.4 mmol) was added to a RT suspension of <strong>[7151-68-0]3-methoxy-4-methylbenzoic acid</strong> (2.0 g, 12 mmol) in acetic acid (15 mL) and water (15 mL) and the resulting mixture was heated to 60 C. for 2 h. The reaction mixture was cooled to RT and filtered rinsing with cold water (40 mL) to yield 2-bromo-5-methoxy-4-methylbenzoic acid as a white solid that was used further without purification. LC-MS A: tR=0.76 min, [M+H]+=No ionisation. 1H NMR (DMSO) deltaH: 7.49 (s, 1H), 7.29 (s, 1H), 3.82 (s, 3H), 2.17 (s, 3H)
With bromine; acetic acid; In water; at 20 - 60℃; To a stirred solution of <strong>[7151-68-0]3-methoxy-4-methyl-benzoic acid</strong> A-1 a (500.0 mg, 3.0 mmol, 1 .0 equiv.) in a mixture of acetic acid (3.8 mL) and water (3.8 ml_), bromine (578.0 mg, 3.6 mmol, 1.2 equiv.) is added slowly at rt. The reaction is heated to 60 C for 1 h. Then the reaction mixture is cooled to rt and the precipitate filtered off to give the desired product A-2a (HPLC method: RND-FA-4.5: tret [min] = 1 .79; [M+H]+ = 245.0).

  • 2
  • [ 61809-40-3 ]
  • [ 1138220-75-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sulfuric acid / 75 °C 2: N,N-dimethyl-formamide / 2 h / 155 °C / Inert atmosphere
  • 3
  • [ 61809-40-3 ]
  • [ 1138220-76-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sulfuric acid / 75 °C 2: N,N-dimethyl-formamide / 2 h / 155 °C / Inert atmosphere 3: triethylamine; hydrogen / methanol; tetrahydrofuran / 20 °C / 2844.39 Torr
  • 4
  • [ 61809-40-3 ]
  • [ 1138220-72-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sulfuric acid / 75 °C 2.1: N,N-dimethyl-formamide / 2 h / 155 °C / Inert atmosphere 3.1: triethylamine; hydrogen / methanol; tetrahydrofuran / 20 °C / 2844.39 Torr 4.1: aluminum (III) chloride / dichloromethane / 0.08 h / 20 °C / Inert atmosphere 4.2: 3 h / 20 °C
  • 5
  • [ 608-25-3 ]
  • [ 61809-40-3 ]
  • 3-hydroxy-8-methoxy-4,9-dimethyl-6H-benzo[c]chromen-6-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% Stage #1: 2-methylbenzene-1,3-diol; 2-bromo-5-methoxy-4-methyl-benzoic acid With sodium hydroxide In water at 100℃; for 0.25h; Stage #2: With copper(II) sulfate In water at 100℃; General procedure for generation of 6H-benzo[c]chromen-6-one tricyclic core (1-3) General procedure: In a 5 mL glass vial, resorcinol derivatives(2 mmol) and o-bromobenzoic derivatives(1 mmol) were mixed with water (0.7 mL) andNaOH (5 N, 0.7 mL) and heated at 100 °C for 15minutes. CuSO4 (10% aqueous solution, 0.2 mL)was added to the reaction mixture, the vial wassealed and further heated at 100 C for 6 hours.The reaction mixture was cooled on ice and theprecipitate was filtered, washed with cold water,and dried in vacuo.
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