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CS-W001157 4
Total: USD 88.00

1-Methyl-3-(trifluoromethyl)benzene

  • CAS No. 401-79-6

  • Cat. No. CS-W010879
  • Purity≥98%
  • MDL No.MFCD00190105

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

1-Methyl-3-(trifluoromethyl)benzene|CS-W010879

Structure of 401-79-6

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General Information

  • CAS No. 401-79-6
  • Cat. No. CS-W010879
  • Purity ≥98%
  • MDL No. MFCD00190105
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₇F₃
  • Molecular Weight 160.14
  • Synonym(s) alpha,alpha,alpha-Trifluoro-m-xylene
  • SMILES CC1=CC(=CC=C1)C(F)(F)F

Description

1-Methyl-3-(trifluoromethyl)benzene features a trifluoromethyl group flanking a methyl substituent on a benzene ring, delivering enhanced electron-withdrawing character and improved metabolic stability. This structural motif enables efficient incorporation into pharmaceutical intermediates and agrochemical scaffolds under standard conditions.

Application

1-Methyl-3-(trifluoromethyl)benzene serves as a valuable aryl building block in medicinal chemistry and agrochemical synthesis, offering enhanced lipophilicity and metabolic stability due to the electron-withdrawing trifluoromethyl group. Its bench-stable nature and compatibility with standard cross-coupling reactions facilitate efficient functionalization at the aromatic ring.

Synthesis

  • Route1
    • null|null
      705-29-3
    • ~0%
    • In-stock
      1-Methyl-3-(trifluoromethyl)benzene|CS-W010879
      401-79-6
    • null|null
      72390-22-8

    References

    • Inaba, Shin-ichi; Matsumoto, Hideyuki; Rieke, Reuben D. Journal of Organic Chemistry, 1984 , vol. 49, # 12 p. 2093 - 2098
  • Route2
    • In-stock
      1-Bromo-3-(trifluoromethyl)benzene|CS-W019942
      401-78-5
    • null|null
      676-58-4
    • ~76%
    • In-stock
      1-Methyl-3-(trifluoromethyl)benzene|CS-W010879
      401-79-6

    References

    • Roques, Nicolas; Saint-Jalmes, Laurent Tetrahedron Letters, 2006 , vol. 47, # 20 p. 3375 - 3378
  • Route3
    • 1,5-Dichloro-2-methyl-4-(trifluoromethyl)benzene|CS-0441504
      115571-61-4
    • ~%
    • In-stock
      1-Methyl-3-(trifluoromethyl)benzene|CS-W010879
      401-79-6

    References

    • Bayer Aktiengesellschaft Patent: US5283378 A1, 1994 ;

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS02,GHS07
Signal Word : Danger
UN#: 1993
Class : 3
Packing Group : Ⅲ
Hazard Statements : H226-H315-H319-H335
Precautionary Statements : P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P370+P378-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   0
  • LogP   3.01382
  • H_Acceptors   0
  • H_Donors   0
  • Rotatable_Bonds   0

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