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3-(2,4-Dimethylphenyl)-3-oxopropanenitrile

  • CAS No. 53882-91-0

  • Cat. No. CS-0217805
  • Molecule weight173.21
  • Purity≥97%
  • MDL No.None

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

3-(2,4-Dimethylphenyl)-3-oxopropanenitrile|CS-0217805

Structure of 53882-91-0

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General Information

  • CAS No. 53882-91-0
  • Cat. No. CS-0217805
  • Purity ≥97%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₁₁NO
  • Molecular Weight 173.21
  • Synonym(s) benzenepropanenitrile, 2,4-dimethyl-beta-oxo-
  • SMILES CC1=CC(=C(C=C1)C(=O)CC#N)C

Synthesis

  • Route1

    References

    • Park, Ahbyeol; Lee, Sunwoo Organic Letters, 2012 , vol. 14, # 4 p. 1118 - 1121
  • Route2

    References

    • Pyo, Ayoung; Park, Ahbyeol; Jung, Hyunmin; Lee, Sunwoo Synthesis (Germany), 2012 , vol. 44, # 18 p. 2885 - 2888
  • Route3
    • null|null
      151-50-8
    • ~%
    • 3-(2,4-Dimethylphenyl)-3-oxopropanenitrile|CS-0217805
      53882-91-0

    References

    • Roczniki Chemii, , vol. 10, p. 555,561 Chem. Zentralbl., , vol. 101, # II p. 3274

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 2811
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301-H311-H331
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P361+P364-P405-P501

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Computational Chemistry Data

  • TPSA   40.86
  • LogP   2.39982
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   2

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