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CS-W001157 4
Total: USD 88.00

Methyl 3-(trifluoromethyl)benzoate

  • CAS No. 2557-13-3

  • Cat. No. CS-W015430
  • Purity≥98%
  • MDL No.MFCD00043543

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

Methyl 3-(trifluoromethyl)benzoate|CS-W015430

Structure of 2557-13-3

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General Information

  • CAS No. 2557-13-3
  • Cat. No. CS-W015430
  • Purity ≥98%
  • MDL No. MFCD00043543
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₇F₃O₂
  • Molecular Weight 204.15
  • Synonym(s) Methyl3-(trifluoromethyl)benzoate
  • SMILES C1=C(C=CC=C1C(=O)OC)C(F)(F)F

Description

Methyl 3-(trifluoromethyl)benzoate features a trifluoromethyl group that imparts strong electron-withdrawing character, enhancing reactivity in nucleophilic aromatic substitution. This bench-stable ester integrates readily into synthetic sequences requiring polar, fluorinated aromatic intermediates.

Application

Methyl 3-(trifluoromethyl)benzoate serves as a versatile building block in medicinal chemistry and synthetic organic research. Its trifluoromethyl group imparts enhanced metabolic stability and lipophilicity, while the ester functionality enables straightforward derivatization via hydrolysis, reduction, or coupling reactions. The compound exhibits good bench stability and is compatible with a range of standard reaction conditions, facilitating efficient access to functionalized aromatic scaffolds used in API development.

Synthesis

  • Route1
    • null|null
      67-56-1
    • In-stock
      m-(Trifluoromethyl)benzoic acid|CS-W009200
      454-92-2
    • ~84%
    • In-stock
      Methyl 3-(trifluoromethyl)benzoate|CS-W015430
      2557-13-3

    References

    • ARDELYX, INC.; LEWIS, Jason, G.; JACOBS, Jeffrey, W.; REICH, Nicholas; LEADBETTER, Michael, R.; BELL, Noah; CHANG, Han-Ting; CHEN, Tao; NAVRE, Marc; CHARMOT, Dominique; CARRERAS, Christopher; LABONTE, Eric Patent: WO2012/6473 A1, 2012 ; Location in patent: Page/Page column 47-48 ; WO 2012/006473 A1
  • Route2
    • In-stock
      3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole|CS-W011964
      887144-97-0
    • Potassium trifluoro(3-(methoxycarbonyl)phenyl)borate|CS-0514108
      1242733-94-3
    • ~61%
    • In-stock
      Methyl 3-(trifluoromethyl)benzoate|CS-W015430
      2557-13-3

    References

    • Huang, Yuanyuan; Fang, Xin; Lin, Xiaoxi; He, Weiming; Yuan, Yaofeng; Weng, Zhiqiang; Li, Huaifeng; Huang, Kuo-Wei Tetrahedron, 2012 , vol. 68, # 48 p. 9949 - 9953,5
  • Route3

    References

    • Journal of Organic Chemistry, , vol. 60, # 26 p. 8336 - 8340

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS02,GHS07
Signal Word : Danger
UN#: 3272
Class : 3
Packing Group : Ⅲ
Hazard Statements : H226-H315-H319-H335
Precautionary Statements : P210-P240-P241-P280-P370+P378

Quality Control

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Computational Chemistry Data

  • TPSA   26.3
  • LogP   2.492
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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