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CS-W001157 4
Total: USD 88.00

1-(1H-Indol-1-yl)ethanone

  • CAS No. 576-15-8

  • Cat. No. CS-0155049
  • Purity≥98%
  • MDL No.MFCD00038005

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

1-(1H-Indol-1-yl)ethanone|CS-0155049

Structure of 576-15-8

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General Information

  • CAS No. 576-15-8
  • Cat. No. CS-0155049
  • Purity ≥98%
  • MDL No. MFCD00038005
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₉NO
  • Molecular Weight 159.18
  • Synonym(s) 1-Acetylindole
  • SMILES CC(=O)N1C=CC2=CC=CC=C21

Description

Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers of 1-acetylindole has been carried out using density functional (DFT/B3LYP) method. Regioselective acylations of 1-acetylindole (N-acetylindole) under Friedel-Crafts reaction has been reported. Reaction of 1-acetylindole with manganese(III) acetate in the presence of malonic acid, is reported to afford 4-acetyl-3,3a,4,8b-tetrahydro-2H-furo[3,2-b]indol-2-one.1-Acetylindole may be used in the stereocontrolled synthesis of ()-geissoschizine. It may be used in the preparation of (1-acetyl-O-indolyl-C2)tetracarbonylmanganese, via a standard cyclomanganation procedure.

Synthesis

  • Route1
    • Indole, ≥99%|CS-1268948
      120-72-9
    • null|null
      75-36-5
    • ~98%
    • In-stock
      1-(1H-Indol-1-yl)ethanone|CS-0155049
      576-15-8

    References

    • Kawasaki, Tomomi; Nonaka, Yoshinori; Matsumura, Ken; Monai, Miyuki; Sakamoto, Masanori Synthetic Communications, 1999 , vol. 29, # 18 p. 3251 - 3261
  • Route2
    • null|null
      1403486-00-9
    • ~92%
    • In-stock
      1-(1H-Indol-1-yl)ethanone|CS-0155049
      576-15-8

    References

    • Pan, Shiguang; Ryu, Naoto; Shibata, Takanori Journal of the American Chemical Society, 2012 , vol. 134, # 42 p. 17474 - 17477,4 Title/Abstract Full Text Show Details Pan, Shiguang; Ryu, Naoto; Shibata, Takanori Journal of the American Chemical Society, 2012 , vol. 134, # 42 p. 17474 - 17477
  • Route3
    • Indole, ≥99%|CS-1268948
      120-72-9
    • null|null
      108-24-7
    • ~98%
    • In-stock
      1-(1H-Indol-1-yl)ethanone|CS-0155049
      576-15-8

    References

    • Yan, Zhao-Lei; Chen, Wen-Liang; Gao, Ya-Ru; Mao, Shuai; Zhang, Yan-Lei; Wang, Yong-Qiang Advanced Synthesis and Catalysis, 2014 , vol. 356, # 5 p. 1085 - 1092

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   22
  • LogP   2.3014
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   0

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