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Chemical Structure| 1123172-87-1 Chemical Structure| 1123172-87-1

Structure of 1123172-87-1

Chemical Structure| 1123172-87-1

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Product Details of [ 1123172-87-1 ]

CAS No. :1123172-87-1
Formula : C8H5F2NO4
M.W : 217.13
SMILES Code : O=C(OC)C1=CC(F)=C([N+]([O-])=O)C(F)=C1
MDL No. :MFCD25955661
InChI Key :XXLVODHRRUKGIV-UHFFFAOYSA-N
Pubchem ID :57386305

Safety of [ 1123172-87-1 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H301-H311-H331
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Class:6.1
UN#:2811
Packing Group:

Application In Synthesis of [ 1123172-87-1 ]

* 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.

  • Downstream synthetic route of [ 1123172-87-1 ]

[ 1123172-87-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 1123172-88-2 ]
  • [ 1123172-87-1 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; at -20 - 50℃;Heating / reflux; a) 3,5-Difluoro-4-nitro-benzoic acid methyl ester Thionylchloride (1.0 mol, 134 mL) is added to MeOH (400 mL) at -10 C. to -20 C. over a period of 0.5 h. To this solution is added <strong>[1123172-88-2]3,5-difluoro-4-nitro-benzonitrile</strong> (33.5 g, 180 mmol) and the reaction mixture is allowed to warm to 25 C. and stirred overnight at 25 C. Afterwards the temperature is slowly increased to 50 C. over 2 h and the evolving gas is trapped in a gas washer. Finally the reaction mixture is heated at reflux for 2 h. and finally to reflux. The cooled reaction mixture was filtered and concentrated. The crude product is dissolved in EtOAc and washed with cold NaHCO3 solution and brine, dried over MsSO4, filtered and concentrated. The residue is crystallized from EtOAc-hexane to yield the title compound as an orange solid: TLC (hexane-EtOAc 3:1) Rf=0.38; HPLC RtA=1.74 min; 1H-NMR (400 MHz, CDCl3): delta 7.76 (d, 2H), 3.98 (s, 3H).
 

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