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[ CAS No. 27913-58-2 ]

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2D
Chemical Structure| 27913-58-2
Chemical Structure| 27913-58-2
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Product Details of [ 27913-58-2 ]

CAS No. :27913-58-2MDL No. :MFCD00063353
Formula : C10H11IO2 Boiling Point : 351°C at 760 mmHg
Linear Structure Formula :C6H4I(CH2)3CO2HInChI Key :-
M.W :290.10Pubchem ID :4645427
Synonyms :

Computed Properties of [ 27913-58-2 ]

TPSA : 37.3 H-Bond Acceptor Count : 2
XLogP3 : - H-Bond Donor Count : 1
SP3 : 0.30 Rotatable Bond Count : 4

Safety of [ 27913-58-2 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 27913-58-2 ]

  • Upstream synthesis route of [ 27913-58-2 ]
  • Downstream synthetic route of [ 27913-58-2 ]

[ 27913-58-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1821-12-1 ]
  • [ 27913-58-2 ]
YieldReaction ConditionsOperation in experiment
42% With sulfuric acid; iodine; acetic acid; periodic acid In water at 70℃; for 19 h; A mixture of 4-phenylbutanoic acid (20.0 g, 121.8 mmol), H5IO6 (5.56 g, 24.4 mmol), iodine (13.30 g, 52.4 mmol), 10 M H2SO4 (5.0 mL), water (36 mL) and acetic acid (166 mL) was heated at 70° C. for 19 h.
The reaction mixture was cooled and evaporated to dryness.
The residue was dissolved in EtOAc (300 mL) and washed with aqueous Na2S2O3 (2*200 mL), brine (2*200 mL), dried over Na2SO4, filtered, and evaporated to leave a yellow solid.
The crude product was precipitated from EtOAc/hexane at 0° C. to afford product as light yellow solid (15.0 g, 42percent).
1H NMR (400 MHz, CDCl3) δ 11.0 (brs, 1H), 7.61 (d, J=8.4 Hz, 2H), 6.95 (d, J=8.0 Hz, 2H), 2.63 (t, J=7.6 Hz, 2H), 2.38 (t, J=7.6 Hz, 2H).
Reference: [1] Mendeleev Communications, 2015, vol. 25, # 2, p. 111 - 113
[2] European Journal of Organic Chemistry, 2015, vol. 2015, # 27, p. 5919 - 5924
[3] Patent: US2018/66298, 2018, A1, . Location in patent: Paragraph 0172; 0173; 0174
[4] Journal of the American Chemical Society, 1943, vol. 65, p. 1273,1274
[5] Patent: US2348231, 1940, ,
[6] Patent: US2348231, 1940, ,
  • 2
  • [ 1821-12-1 ]
  • [ 27913-58-2 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 32, p. 6945 - 6958
[2] Phytochemistry, 2013, vol. 96, p. 223 - 234
  • 3
  • [ 124-38-9 ]
  • [ 1334204-41-9 ]
  • [ 27913-58-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 35, p. 8114 - 8117
  • 4
  • [ 194146-02-6 ]
  • [ 27913-58-2 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 3177
[2] Journal of the American Chemical Society, 1942, vol. 64, p. 1436,1438
  • 5
  • [ 591-50-4 ]
  • [ 27913-58-2 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 3177
[2] Journal of the American Chemical Society, 1942, vol. 64, p. 1436,1438
  • 6
  • [ 589-87-7 ]
  • [ 27913-58-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 35, p. 8114 - 8117
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