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[ CAS No. 393522-78-6 ]

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2D
Chemical Structure| 393522-78-6
Chemical Structure| 393522-78-6
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Product Details of [ 393522-78-6 ]

CAS No. :393522-78-6MDL No. :MFCD06203078
Formula : C15H14O3 Boiling Point : 410.0±38.0°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :242.27Pubchem ID :10900798
Synonyms :

Computed Properties of [ 393522-78-6 ]

TPSA : 46.5 H-Bond Acceptor Count : 3
XLogP3 : - H-Bond Donor Count : 1
SP3 : 0.13 Rotatable Bond Count : 4

Safety of [ 393522-78-6 ]

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

Application In Synthesis of [ 393522-78-6 ]

  • Upstream synthesis route of [ 393522-78-6 ]
  • Downstream synthetic route of [ 393522-78-6 ]

[ 393522-78-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 873-75-6 ]
  • [ 99768-12-4 ]
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YieldReaction ConditionsOperation in experiment
24% With palladium diacetate; sodium carbonate In water; N,N-dimethyl-formamide at 70℃; To a solution of (4-bromophenyl)methanol (500 mg, 2.94 mmol) and [4-(methoxycarbonyl) phenyl]boronic acid (550 mg, 3.53 mmol) in DMF (20 mL) was added Pd(OAc)2 (200 mg, 735 μmol) and Na2CO3 (3 g in 20 mL H2O).
The reaction mixture was allowed to stir at 70 °C.
After 48 h, an extraction with EtOAc was performed; the organic layers were combined and washed with brine, dried over MgSO4, filtrated and concentrated in vacuo.
Column chromatography (EtOAc/Hept 1:4) yielded the product (170 mg, 24percent) as white crystals. RF = 0.3 (EtOAc/Hept 1:1).
1H NMR (400 MHz, CDCl3) δ 8.15-8.06 (m, 2H), 7.70-7.58 (m, 4H), 7.52-7.43 (m, 2H), 4.77 (d, J = 3.1 Hz, 2H), 4.07-3.67 (m, 3H), 1.75 (br s, 1H, OH) ppm. FTIR = 3305, 3032, 1718, 1604, 1432, 1399, 1286, 1271, 1220, 1111, 765 cm-1. HRMS (EI) calcd for C15H14O3 (M)+ 242.0942, found 242.0919.
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 20, p. 5593 - 5603
  • 2
  • [ 792-74-5 ]
  • [ 393522-78-6 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 26, p. 8815 - 8830
  • 3
  • [ 161497-18-3 ]
  • [ 393522-78-6 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 24, p. 9946 - 9955
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