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CS-W001157 4
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1-Iodo-2-methyl-3-(trifluoromethyl)benzene

  • CAS No. 863111-55-1

  • Cat. No. CS-0609007
  • Molecule weight286.03
  • Purity≥97%
  • MDL No.MFCD09800791

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

1-Iodo-2-methyl-3-(trifluoromethyl)benzene|CS-0609007

Structure of 863111-55-1

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General Information

  • CAS No. 863111-55-1
  • Cat. No. CS-0609007
  • Purity ≥97%
  • MDL No. MFCD09800791
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆F₃I
  • Molecular Weight 286.03
  • Synonym(s) 3-Iodo-2-methylbenzotrifluoride
  • SMILES FC(C1=C(C)C(I)=CC=C1)(F)F

Description

1-Iodo-2-methyl-3-(trifluoromethyl)benzene features a trifluoromethyl group that imparts enhanced electron-withdrawal and metabolic stability, while the iodine atom enables efficient cross-coupling reactions. This aryl halide integrates readily into complex molecular architectures under standard conditions.

Application

1-Iodo-2-methyl-3-(trifluoromethyl)benzene serves as a versatile aryl halide building block in cross-coupling reactions, enabling efficient construction of biaryl scaffolds under palladium catalysis. The trifluoromethyl group imparts enhanced metabolic stability and lipophilicity, while the iodine functionality ensures high reactivity in Suzuki, Stille, and Negishi couplings. Bench-stable and readily purified by flash chromatography, it functions effectively in late-stage functionalization workflows and the synthesis of pharmaceutically relevant heterocycles.

Safety Information

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GHS Pictogram :
GHS No : GHS02,GHS05
Signal Word : Danger
UN#: 1993
Class : 3
Packing Group : Ⅲ
Hazard Statements : H226-H290-H314
Precautionary Statements : P210-P233-P234-P240-P241-P242-P243-P260-P264-P280-P301+P330+P331-P304+P340-P363-P370+P378-P390-P405-P406-P501

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Computational Chemistry Data

  • TPSA   0
  • LogP   3.61842
  • H_Acceptors   0
  • H_Donors   0
  • Rotatable_Bonds   0

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