[ CAS No. 57631-11-5 ]

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2D
Chemical Structure| 57631-11-5
Chemical Structure| 57631-11-5
Structure of 57631-11-5

Quality Control of [ 57631-11-5 ]

Purity: {[proInfo.showProBatch.pb_purity]}

Related Doc. of [ 57631-11-5 ]

SDS

Product Details of [ 57631-11-5 ]

CAS No. :57631-11-5MDL No. :MFCD11111670
Formula :C8H4BrF3N2Boiling Point :-
Linear Structure Formula :-InChI Key :-
M.W :265.03Pubchem ID :21407814
Synonyms :

Computed Properties of [ 57631-11-5 ]

TPSA : 28.7 H-Bond Acceptor Count : 4
XLogP3 : 3.2 H-Bond Donor Count : 1
SP3 : 0.13 Rotatable Bond Count : 0

Safety of [ 57631-11-5 ]

Signal Word:WarningClass
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338UN#:
Hazard Statements:H302-H315-H320-H335Packing Group:
GHS Pictogram:

Application In Synthesis of [ 57631-11-5 ]

  • Upstream synthesis route of [ 57631-11-5 ]
  • Downstream synthetic route of [ 57631-11-5 ]

[ 57631-11-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 617706-15-7 ]
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YieldReaction ConditionsOperation in experiment
44% With hydrazine In butan-1-ol for 6.00 h; Heating / reflux c) 5-Bromo-3-(trifluoromethyi)-lH-indazole; Beilstein Registry Number 914313Chemical Formula: C8H4BrF3N2Exact Mass: 263.95 Molecular Weight: 265.03 [00216] A solution of l-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethanone (1.49 g, 5.50 mmol) in 1-butanol (25 mL) was treated with hydrazine hydrate (5.0 mL, 100 mmol) and heated to reflux. After stirring at reflux for 6 hours, the mixture was allowed to cool, diluted with H2O (100 mL) and extracted with EtOAc (4x 100 mL). The combined organics were washed with brine (100 mL), dried over Na2SO4, filtered and concentrated. Purification by flash column chromatography (silica gel, CH2Cl2) provided the title compound (0.64 g, 44percent) as an off-white powder: 1H NMR (500 MHz, CDCl3) δ 8.04 (s, IH), 7.59 (dd, J= 9.0, 1.5 Hz, IH), 7.46 (d, J= 9.0, IH).
Reference: [1] Patent: WO2008/86404, 2008, A1. Location in patent: Page/Page column 126-127
[2] Patent: WO2016/206101, 2016, A1. Location in patent: Page/Page column 90; 91
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  • [ 57631-10-4 ]
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Reference: [1] Patent: US4051145, 1977, A
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Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 6, p. 2441 - 2452
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Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 6, p. 2441 - 2452
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  • [ 460-00-4 ]
  • [ 57631-11-5 ]
Reference: [1] Patent: WO2016/206101, 2016, A1
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