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[ CAS No. 500912-18-5 ]

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2D
Chemical Structure| 500912-18-5
Chemical Structure| 500912-18-5
Structure of 500912-18-5 *Storage: {[proInfo.prStorage]}

Quality Control of [ 500912-18-5 ]

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SDS

Product Details of [ 500912-18-5 ]

CAS No. :500912-18-5MDL No. :MFCD00671772
Formula : C9H8FNO Boiling Point : 239.2°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :165.16Pubchem ID :2779324
Synonyms :

Computed Properties of [ 500912-18-5 ]

TPSA : 33 H-Bond Acceptor Count : 3
XLogP3 : 1.6 H-Bond Donor Count : 0
SP3 : 0.22 Rotatable Bond Count : 2

Safety of [ 500912-18-5 ]

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

Application In Synthesis of [ 500912-18-5 ]

  • Upstream synthesis route of [ 500912-18-5 ]
  • Downstream synthetic route of [ 500912-18-5 ]

[ 500912-18-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 773837-37-9 ]
  • [ 146137-74-8 ]
  • [ 500912-18-5 ]
YieldReaction ConditionsOperation in experiment
46% at 80℃; for 4.00 h; To a solution of Scheme 56 compound 3 (5.7 g, 26.15 mmol) in dry EtOH (70 mL) was added NaCN (1.4 g, 28.76 mmol) and the reaction mixture was stirred at 80 °C for 4 h. After TLC showed the starting material was completely consumed, the reaction mixture was concentrated to give a crude compound which was diluted with ice water (30 mL) and extracted with EtOAc (2 x 50 mL). The organic layer was washed with brine (20 mL), dried over Na2S04 and concentrated to give a residue which was purified by column chromatography (eluting with petroleum ether/EtOAc 100/0 gradually increasing to 60/40) to give Scheme 56 compound 4 (2.0 g, 46percent) as a colorless liquid. MS [ESI, MH+] = 166.06.
Reference: [1] Patent: WO2014/52365, 2014, A1. Location in patent: Page/Page column 299-300
  • 2
  • [ 137654-21-8 ]
  • [ 500912-18-5 ]
Reference: [1] Patent: WO2014/52365, 2014, A1
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