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Chemical Structure| 50448-95-8 Chemical Structure| 50448-95-8

Structure of 50448-95-8

Chemical Structure| 50448-95-8

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Product Details of [ 50448-95-8 ]

CAS No. :50448-95-8
Formula : C11H22O2S
M.W : 218.36
SMILES Code : O=C(OCC(CC)CCCC)CCS
MDL No. :MFCD00087933
InChI Key :SUODCTNNAKSRHB-UHFFFAOYSA-N
Pubchem ID :92640

Safety of [ 50448-95-8 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H350-H411
Precautionary Statements:P201-P202-P264-P270-P273-P280-P301+P312+P330-P308+P313-P391-P405-P501
Class:9
UN#:3082
Packing Group:

Application In Synthesis of [ 50448-95-8 ]

* 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 [ 50448-95-8 ]

[ 50448-95-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 50448-95-8 ]
  • [ 74137-36-3 ]
  • 2-ethylhexyl 3-((3-bromo-5-methoxyphenyl)thio)propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% With tris-(dibenzylideneacetone)dipalladium(0); N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In toluene; at 110℃; for 8h;Inert atmosphere; General procedure: 2-Ethylhexyl 3-((3-bromo-5-methoxyphenyl)thio)propanoate was synthesised according to general procedures GP12 - from 1 ,3-dibromo-5-methoxybenzene (3.0 g, 1 1 .3 mmol), Pd2(dba)3 (0.25 mg, 2.5 mol%), Xantphos (0.32 mg, 5 mol%), 2-ethylhexyl-3-mercaptopropionate (1 .96 g, 9.02 mmol), DIPEA (4.15 ml_, 23.9 mmol) and toluene (30 ml_); 1 10 C, 8 h. Chromatography (12% EtOAc in hexane) afforded a pale orange solid (2.4 g, 66%). NMR (400 MHz, DMSO-c/6) delta 7.05 (t, J = 1 .6 Hz, 1 H), 6.99 (d, J = 2.0 Hz, 1 H), 6.87 (t, J = 2.0 Hz, 1 H), 3.95 (d, J = 5.6 Hz, 2H), 3.76 (s, 3H), 3.21 (t, J = 6.4 Hz, 2H), 2.63 (t, J = 6.8 Hz, 2H), 1 .52-1 .50 (m, 1 H), 1 .29-1 .24 (m, 8H), 0.87-0.82 (m, 6H). LCMS (ESI, -ve) m/z 217/219 (M-C11 H21O2)-. General procedures GP12 00690] Condition A - a mixture of bromide GP12_1 , Pd2(dba)3 (5 mol%), Xantphos (10 mol%), RSH (1 .0-1 .2 equiv.), NaO'Bu (1 .0-1 .2 equiv.) and 'BuOH/toluene (1 :5) was degassed with argon and then stirred at 100 C for 16 h. After cooling to rt, the suspension was filtered through celite, washed with DCM and the solvent was removed under reduced pressure. Alternatively, the mixture was centrifuged at 2500 RPM for 5 minutes. The solution was decanted and concentrated under reduced pressure. The crude was purified by chromatography to afford sulfide GP12_2. (1128) [00691] Condition B - same as condition A, with DIPEA used instead of NaO'Bu and toluene used instead of 'BuOH/toluene.
  • 2
  • [ 50448-95-8 ]
  • [ 59785-43-2 ]
  • 2-ethylhexyl 3-((3-bromo-5-ethylphenyl)thio)propanoate [ No CAS ]
  • 3
  • [ 50448-95-8 ]
  • [ 74137-36-3 ]
  • 2-ethylhexyl 3-((5-methoxy-[1,1'-biphenyl]-3-yl)thio)propanoate [ No CAS ]
 

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