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[ CAS No. 701-99-5 ] {[proInfo.proName]}

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Chemical Structure| 701-99-5
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Product Details of [ 701-99-5 ]

CAS No. :701-99-5 MDL No. :MFCD00000726
Formula : C8H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PKUPAJQAJXVUEK-UHFFFAOYSA-N
M.W : 170.59 Pubchem ID :69703
Synonyms :

Safety of [ 701-99-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P261-P264-P271-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P403+P233-P405-P501 UN#:3265
Hazard Statements:H314-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 701-99-5 ]

* 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.

  • Upstream synthesis route of [ 701-99-5 ]
  • Downstream synthetic route of [ 701-99-5 ]

[ 701-99-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 701-99-5 ]
  • [ 19090-04-1 ]
Reference: [1] Synthesis, 1984, # 3, p. 268 - 270
  • 2
  • [ 3598-16-1 ]
  • [ 701-99-5 ]
  • [ 14316-61-1 ]
Reference: [1] Tetrahedron Letters, 1988, vol. 29, # 34, p. 4249 - 4252
  • 3
  • [ 551-16-6 ]
  • [ 701-99-5 ]
  • [ 132-98-9 ]
YieldReaction ConditionsOperation in experiment
80%
Stage #1: With sodium hydrogencarbonate In water; acetone at 10 - 15℃; for 0.333333 h;
Stage #2: With potassium 2-ethylhexanoate In butan-1-ol
To a cooled and stirred solution of 2.76 g (12.5 mmol) of 6-APA in 60 mL of water containing 5.25 g (62.5 mmol) of sodium bicarbonate, a solution of 2.76 g (16.2 mmol) phenoxyacetyl chloride in 5 mL of acetone was added in one minute. The resulting mixture was stirred vigorously during 20 min while the temperature was kept at 10-15 °C. The clear solution was extracted twice with 15 mL portions of methyl isobutyl ketone (MIBK). The clear aqueous solution was cooled to 5-10 °C and acidified to pH 2 with a cold 5.0 mol/L sulfuric acid solution. The acidified aqueous solution was extracted with 50 mL MIBK twice. The MIBK extract was separated, washed with cold water, and dried for 10 min over anhydrous sodium sulfate. After filtration, 10 mL of a 25percent solution of potassium 2-ethylhexanoate in butanol was added. The white crystalline material was collected by filtration, washed on the filter with dry acetone and dried in vacuum, yield 3.5 g (80percent) penicillin V as a white solid. Mp: 210-211 °C (dec.). 1H NMR (400 MHz, DMSO-d6): δ 8.42 (d, 1H, J = 8.0 Hz), 7.27 (m, 2H), 6.92 (m, 3H), 5.42 (dd, 1H, J = 8.0 Hz, 4.0 Hz), 5.40 (d, 1H, J = 4.0 Hz), 4.62 (d, 2H, J = 2.2 Hz), 3.88 (s, 1H), 1.52 (s, 3H), 1.46 (s, 3H); 13C NMR (100 MHz, DMSO-d6): δ 172.8, 169.0, 168.1, 158.1, 130.0, 121.7, 115.0, 74.6, 67.3, 66.7, 65.0, 57.8, 32.7, 27.8; HRMS (FAB) calcd. for C16H18KN2O5S [M+H]+: m/z 389.0584; found: 389.0995.
Reference: [1] Chinese Chemical Letters, 2015, vol. 26, # 1, p. 113 - 117
  • 4
  • [ 701-99-5 ]
  • [ 132-98-9 ]
Reference: [1] Patent: WO2014/71283, 2014, A1,
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