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CS-W001157 4
Total: USD 88.00

2-Methyl-3-nitrobenzotrifluoride

  • CAS No. 6656-49-1

  • Cat. No. CS-W002209
  • Purity≥98%
  • MDL No.MFCD00042322

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

2-Methyl-3-nitrobenzotrifluoride|CS-W002209

Structure of 6656-49-1

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General Information

  • CAS No. 6656-49-1
  • Cat. No. CS-W002209
  • Purity ≥98%
  • MDL No. MFCD00042322
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆F₃NO₂
  • Molecular Weight 205.13
  • Synonym(s) N-acetyl-2-fluorophenylalanine
  • SMILES FC(C1=C(C)C([N+]([O-])=O)=CC=C1)(F)F

Description

2-Methyl-3-nitrobenzotrifluoride features a trifluoromethyl group paired with a nitro substituent in close proximity, creating a highly electron-deficient aromatic core. This combination enables direct coupling reactions under mild conditions, while the methyl group provides steric guidance for regioselective functionalization. The molecule exhibits excellent stability and solubility in common organic solvents, facilitating use in cross-coupling and C–H activation processes.

Application

2-Methyl-3-nitrobenzotrifluoride serves as a versatile building block in medicinal chemistry, enabling direct introduction of trifluoromethyl and nitro functionalities adjacent to a methyl group. Its reactivity facilitates electrophilic substitution, nucleophilic aromatic substitution, and transition-metal-catalyzed coupling reactions under standard conditions. The compound exhibits bench stability and tolerates diverse functional groups, simplifying purification and integration into multi-step syntheses of bioactive molecules and pharmaceutical intermediates.

Safety Information

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Computational Chemistry Data

  • TPSA   43.14
  • LogP   2.92202
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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