[ CAS No. 81172-89-6 ]

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CAS No. 81172-89-6, is an aryls compound, with a molecular weight of 208.25, molecular formula C12H16O3, Ambeed provides reports for batches of (such as NMR, HPLC/GC).

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Product Details

CAS No. :81172-89-6MDL No. :MFCD00010217
Formula :C12H16O3InChI Key :HTMXMFARWHNJDW-UHFFFAOYSA-N
M.W :208.25Pubchem ID :595993
Boiling Point :290.3°C at 760 mmHg
Synonyms :

Computed Properties

TPSA : 35.5 H-Bond Acceptor Count : 3
XLogP3 : 1.8 H-Bond Donor Count : 0
SP3 : 0.42 Rotatable Bond Count : 6

Safety

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

Application In Synthesis

[ 81172-89-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 623-27-8 ]
  • [ 122-51-0 ]
  • [ 81172-89-6 ]
YieldReaction ConditionsOperation in experiment
50% With ammonium chloride In ethanol at 0 - 20℃; A mixture of terephthalaldehyde (10 g, 74.55 mmol), ammonium chloride (160 mg, 3.0 mmol) in ethanol (10.3 g, 223.6 mmol) was added dropwise triethoxymethane (12.15 g, 82 mmol) at 0° C. After the addition, the mixture was stirred at room temperature overnight. The mixture was concentrated, the residue was purified by silica gel chromatography to give the title compound (7.0 g, yield 50percent) as a white solid. LC-MS (ESI) m/z: 209 (M+1)+
50% With ammonium chloride In ethanol at 0 - 20℃; Example 125 A4-(Diethoxymethyl)benzaldehyde[00764] A mixture of terephthalaldehyde (10 g, 74.55 mmol), ammonium chloride (160 mg, 3.0 mmol) in ethanol (10.3 g, 223.6 mmol) was added dropwise triethoxymethane (12.15 g, 82 mmol) at 0 °C. After the addition, the mixture was stirred at room temperature overnight. The mixture was concentrated, the residue was purified by silica gel chromatography to give the title compound (7.0 g, yield 50percent) as a white solid. LC-MS (ESI) m/z: 209 (M+l)+.
Reference: [1] Patent: US2010/35883, 2010, A1. Location in patent: Page/Page column 91
[2] Patent: WO2011/130661, 2011, A1. Location in patent: Page/Page column 178
[3] Journal of Enzyme Inhibition and Medicinal Chemistry, 2019, vol. 34, # 1, p. 204 - 218
  • 2
  • [ 623-27-8 ]
  • [ 122-51-0 ]
  • [ 95068-23-8 ]
  • [ 81172-89-6 ]
Reference: [1] Organic Letters, 2000, vol. 2, # 15, p. 2269 - 2270
  • 3
  • [ 122-51-0 ]
  • [ 81172-89-6 ]
Reference: [1] Russian Journal of General Chemistry, 2017, vol. 87, # 12, p. 2783 - 2788[2] Zh. Obshch. Khim., 2017, vol. 87, # 12, p. 1965 - 1970,6
  • 4
  • [ 64-17-5 ]
  • [ 623-27-8 ]
  • [ 122-51-0 ]
  • [ 81172-89-6 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 20, p. 2886 - 2893
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