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CS-W001157 4
Total: USD 88.00

3-(3-Oxoprop-1-en-1-yl)benzonitrile

  • CAS No. 98116-49-5

  • Cat. No. CS-0305455
  • Purity≥98%
  • MDL No.None

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

3-(3-Oxoprop-1-en-1-yl)benzonitrile|CS-0305455

Structure of 98116-49-5

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General Information

  • CAS No. 98116-49-5
  • Cat. No. CS-0305455
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₇NO
  • Molecular Weight 157.17
  • Synonym(s) 3-Cyano-1-(2-formylethenyl)benzene
  • SMILES N#CC1=CC=CC(C=CC=O)=C1

Synthesis

  • Route1

    References

    • Hirayama, Fukushi; Koshio, Hiroyuki; Katayama, Naoko; Kurihara, Hiroyuki; Taniuchi, Yuta; Sato, Kazuo; Hisamichi, Nami; Sakai-Moritani, Yumiko; Kawasaki, Tomihisa; Matsumoto, Yuzo; Yanagisawa, Isao Bioorganic and medicinal chemistry, 2002 , vol. 10, # 5 p. 1509 - 1523
  • Route2
    • 3-(3-Hydroxyprop-1-en-1-yl)benzonitrile|CS-0305457
      98116-50-8
    • ~%
    • 3-(3-Oxoprop-1-en-1-yl)benzonitrile|CS-0305455
      98116-49-5

    References

    • Lilly Industries Limited Patent: US4665189 A1, 1987 ;

Safety Information

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GHS Pictogram : N/A
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Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

  • TPSA   40.86
  • LogP   1.77038
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   2

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