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[ CAS No. 1086378-35-9 ]

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2D
Chemical Structure| 1086378-35-9
Chemical Structure| 1086378-35-9
Structure of 1086378-35-9 *Storage: {[proInfo.prStorage]}

Quality Control of [ 1086378-35-9 ]

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Related Doc. of [ 1086378-35-9 ]

SDS

Product Details of [ 1086378-35-9 ]

CAS No. :1086378-35-9MDL No. :MFCD11042246
Formula :C9H7NO3Boiling Point :272.4±13.0°C at 760 mmHg
Linear Structure Formula :-InChI Key :N/A
M.W :177.16Pubchem ID :19771047
Synonyms :

Computed Properties of [ 1086378-35-9 ]

TPSA : 52.3 H-Bond Acceptor Count : 4
XLogP3 : 1.6 H-Bond Donor Count : 0
SP3 : 0.11 Rotatable Bond Count : 2

Safety of [ 1086378-35-9 ]

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 [ 1086378-35-9 ]

  • Upstream synthesis route of [ 1086378-35-9 ]
  • Downstream synthetic route of [ 1086378-35-9 ]

[ 1086378-35-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 35748-34-6 ]
  • [ 122-51-0 ]
  • [ 1086378-35-9 ]
YieldReaction ConditionsOperation in experiment
91% With ytterbium(III) triflate In toluene at 100℃; for 1.00 h; Microwave irradiation Methyl 3-amino-2-hydroxybenzoate (1.69 g, 10.13 mmol) was suspended in toluene (2 mL) in a microwave vial. HC(OEt)3 (1.80 g, 12.15 mmol) and Yb(OTf)3 (0.003 g, 0.005 mmol) was added and the reaction was heated at 100 °C for 1 hour in the microwave. The reaction mixture was evaporated and purified by flash chromatography (petroleum ether/EtOAc 4:1) to give the title compound (1.63 g, 91percent) as pale yellow crystals. mp. 116 – 118 °C (Litt9. 77 °C). 1H NMR (300 MHz, CDCl3) δ 8.21 (s, 1H), 8.04 (dd, J = 7.8, 1.2 Hz, 1H), 7.99 (dd, J = 8.0, 1.2 Hz, 1H), 7.44 (dd, J = 8.0, 7.8 Hz), 3.76 (s, 3H). 13C NMR (75 MHz, CDCl3) δ 180.9, 164.4, 153.4, 141.4, 128.0, 125.6, 124.5, 115.4, 52.6
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 14, p. 3933 - 3937
  • 2
  • [ 85-38-1 ]
  • [ 1086378-35-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 14, p. 3933 - 3937
  • 3
  • [ 22621-41-6 ]
  • [ 1086378-35-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 14, p. 3933 - 3937
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