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CS-W001157 4
Total: USD 88.00

2-(Cyanomethyl)benzoic acid

  • CAS No. 6627-91-4

  • Cat. No. CS-0206462
  • Purity≥97%
  • MDL No.MFCD00020293

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

2-(Cyanomethyl)benzoic acid|CS-0206462

Structure of 6627-91-4

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General Information

  • CAS No. 6627-91-4
  • Cat. No. CS-0206462
  • Purity ≥97%
  • MDL No. MFCD00020293
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₇NO₂
  • Molecular Weight 161.16
  • Synonym(s) None
  • SMILES C1=CC=C(C(=C1)CC#N)C(=O)O

Synthesis

  • Route1
    • (E)-2-(Hydroxyimino)-2,3-dihydro-1H-inden-1-one|CS-1057397
      80070-33-3
    • ~73%
    • 2-(Cyanomethyl)benzoic acid|CS-0206462
      6627-91-4

    References

    • F. HOFFMANN-LA ROCHE AG Patent: WO2007/71348 A1, 2007 ; Location in patent: Page/Page column 63-64 ;
  • Route2

    References

    • Canepa, Alicia S.; Bravo, Rodolfo D. Synthetic Communications, 2004 , vol. 34, # 4 p. 579 - 588
  • Route3

    References

    • Organic Syntheses, , vol. 22, p. 30

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   61.09
  • LogP   1.45088
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   2

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