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CS-W001157 4
Total: USD 88.00

Methyl 2-(cyanomethyl)benzoate

  • CAS No. 5597-04-6

  • Cat. No. CS-W017457
  • Molecule weight175.18
  • Purity≥95%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

Methyl 2-(cyanomethyl)benzoate|CS-W017457

Structure of 5597-04-6

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General Information

  • CAS No. 5597-04-6
  • Cat. No. CS-W017457
  • Purity ≥95%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₉NO₂
  • Molecular Weight 175.18
  • Synonym(s) Cyanomethylbezoicacidmethylester
  • SMILES O=C(OC)C1=CC=CC=C1CC#N

Synthesis

  • Route1
    • 2-(Cyanomethyl)benzoic acid|CS-0206462
      6627-91-4
    • ~%
    • Methyl 2-(cyanomethyl)benzoate|CS-W017457
      5597-04-6

    References

    • Journal of the Chemical Society, , p. 1311
  • Route2

    References

    • Journal of Medicinal Chemistry, , vol. 46, # 3 p. 345 - 348
  • Route3

    References

    • Heterocycles, , vol. 19, # 12 p. 2275 - 2278

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 3439
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301+H311+H331-H315-H319-H335
Precautionary Statements : P264-P270-P330-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   50.09
  • LogP   1.53928
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   2

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