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CS-W001157 4
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2-(Hydroxymethyl)cyclohexa-2,5-diene-1,4-dione

  • CAS No. 644-17-7

  • Cat. No. CS-0469354
  • Molecule weight138.12
  • Purity≥98%
  • MDL No.MFCD01663152

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

2-(Hydroxymethyl)cyclohexa-2,5-diene-1,4-dione|CS-0469354

Structure of 644-17-7

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General Information

  • CAS No. 644-17-7
  • Cat. No. CS-0469354
  • Purity ≥98%
  • MDL No. MFCD01663152
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₆O₃
  • Molecular Weight 138.12
  • Synonym(s) MTRBCJLZPRDOGJ-UHFFFAOYSA
  • SMILES O=C1C(CO)=CC(C=C1)=O

Synthesis

  • Route1
    • 2-(Hydroxymethyl)-4-methoxyphenol|CS-0302688
      41951-76-2
    • ~94%
    • 2-(Hydroxymethyl)cyclohexa-2,5-diene-1,4-dione|CS-0469354
      644-17-7

    References

    • Yakura, Takayuki; Ozono, Ayaka; Morimoto, Kohei Chemical and Pharmaceutical Bulletin, 2011 , vol. 59, # 1 p. 132 - 134
  • Route2

    References

    • Engel; Brzeski Helvetica Chimica Acta, 1947 , vol. 30, p. 1472,1475,1478
  • Route3

    References

    • Zeng, Cheng-Chu; Becker, James Y. Journal of Organic Chemistry, 2004 , vol. 69, # 4 p. 1053 - 1059

Safety Information

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Computational Chemistry Data

  • TPSA   54.37
  • LogP   -0.3869
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   1

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