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Chemical Structure| 52798-00-2 Chemical Structure| 52798-00-2

Structure of 52798-00-2

Chemical Structure| 52798-00-2

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Product Details of [ 52798-00-2 ]

CAS No. :52798-00-2
Formula : C10H9NO2
M.W : 175.18
SMILES Code : O=C(OC)CC1=CC=CC(C#N)=C1
MDL No. :MFCD04038679
InChI Key :SGEWFZYSRHJDRN-UHFFFAOYSA-N
Pubchem ID :1514291

Safety of [ 52798-00-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302
Precautionary Statements:P280-P305+P351+P338

Application In Synthesis of [ 52798-00-2 ]

* 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 [ 52798-00-2 ]
  • Downstream synthetic route of [ 52798-00-2 ]

[ 52798-00-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 52798-00-2 ]
  • [ 2084-13-1 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: With sodium hydroxide In methanol at 90℃; for 16 h;
Stage #2: With hydrogenchloride In methanol; water
6M Sodium hydroxide (10 mL) was added to methyl 2- (3-cyanophenyl) acetate 74, (550 mg, 3.14 mmol) in methanol (10 mL) and then heated at 90° C. overnight. After concentrating the reaction mixture, the aqueous layer was washed with CH2C12 (20 mL x 2), then acidified to pH~3 with 12M HC1. The precipitate was extracted with ethyl acetate and washed with sat. NaCl (30 mL x 2), dried (anhydrous sodium sulfate) and concentrated in vacuo. The crude product was chromatographed on silica gel (CH2Cl2/MeOH, 20:1) to yield target compound 75. Yield 508 mg, 90percent. Rf = 0.30, XH NMR (400 MHz, Methanol-d4) δ 8.06 - 7.87 (m, 2H) , 7.54 (tt, J = 5.7, 1.4 Hz, 1H) , 7.45 (t, J = 7.6 Hz, 1H) , 3.71 (s, 2H) ; [M+H]+ = 181.15 (APCI+) .
References: [1] Patent: WO2013/52110, 2013, A1, . Location in patent: Page/Page column 63; 64; 65.
 

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