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Chemical Structure| 27704-96-7 Chemical Structure| 27704-96-7

Structure of 27704-96-7

Chemical Structure| 27704-96-7

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Product Details of [ 27704-96-7 ]

CAS No. :27704-96-7
Formula : C5H9BrO3
M.W : 197.03
SMILES Code : O=C(OC)C(Br)COC
MDL No. :MFCD07784248
InChI Key :NVBLRKGCQVZDMQ-UHFFFAOYSA-N
Pubchem ID :352460

Safety of [ 27704-96-7 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H315-H319-H335
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501
Class:3
UN#:1993
Packing Group:

Application In Synthesis of [ 27704-96-7 ]

* 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.

  • Downstream synthetic route of [ 27704-96-7 ]

[ 27704-96-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 27704-96-7 ]
  • [ 143238-38-4 ]
  • tert-butyl 4-(1,3-dimethoxy-1-oxopropan-2-yl)piperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
51% With potassium carbonate; In acetonitrile; at 20.0℃; a) Preparation of Int. 62 A mixture of 1-piperazinecarboxylic acid, 1,1-dimethylethyl ester, acetate (1 : 1) (9.5 g; 50.8 mmol), 2-bromo-3-methoxy-propanoic acid, methyl ester (10.0 g; 50.8 mmol) and K2CO3 (10.5 g; 76.2 mmol) in ACN (150 ml) was stirred overnight at r.t.. Then the mixture was poured into water and extracted with EtOAc. The organic phase was washed with water, brine, dried over Na2S04 and evaporated in vacuum. The residue was purified by column chromatography over silica gel (eluent: DCM/EtOAc 1/1). The desired fractions were collected and the solvent was evaporated to afford 13.9 g of Int. 62 (51 %).
  • 2
  • [ 27704-96-7 ]
  • [ 2105-96-6 ]
  • methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
97% With caesium carbonate; In N,N-dimethyl-formamide; at 20 - 60℃; for 2h; <strong>[2105-96-6]4-<strong>[2105-96-6]fluoro-3-nitrophenol</strong></strong> (500 mg, 3.18 mmol) was dissolved in DMF (6.365 mL) at room temperature. Cesium Carbonate (1244 mg, 3.82 mmol) was added followed by methyl 2-bromo-3-methoxypropanoate (0.471 mL, 3.50 mmol). The mixture was stirred at 60 °C. After 2 hours, the reaction was then diluted with water and brine (1 : 1) and extracted with EtOAc. The organics were combined, dried with sodium sulfate, filtered, and concetrated in vacuo. The resulting oil was dried on high vacuum 1 hour to give 89A (tan oil, 843 mg, 3.09 mmol, 97 percent yield). LC-MS Anal. Calc'd for CnHi2FN06 273.06, Tr = 0.92 min (Method A) (Note: product does not ionize well). NMR (400 MHz, chloroform-d) delta: 7.56 (dd, J=6.5, 2.2 Hz, IH), 7.19-7.24 (m, 2H), 4.83 (dd, J=5.3, 3.6 Hz, IH), 3.88-3.91 (m, 2H), 3.80 (s, 3H), 3.45 (s, 3H).
 

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