4-(Trifluoromethyl)benzenethiol

Name: 4-(Trifluoromethyl)benzenethiol
Brand: ChemScene
Availability: InStock
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CAS No. 825-83-2
Cat. No. CS-0078334
Molecule weightNone
Purity≥95%
MDL No.MFCD00042320

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
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4-(Trifluoromethyl)benzenethiol|CS-0078334

Structure of 825-83-2

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General Information

CAS No. 825-83-2
Cat. No. CS-0078334
Purity ≥95%
MDL No. MFCD00042320
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₅F₃S
Molecular Weight None
Synonym(s) Benzenethiol, 4-(trifluoromethyl)-
SMILES SC1=CC=C(C(F)(F)F)C=C1

Description

4-(Trifluoromethyl)benzenethiol features a trifluoromethyl group flanking a reactive thiol moiety, enabling robust conjugation in bioorthogonal chemistry. This electron-deficient arylthiol exhibits enhanced stability and solubility in organic media, facilitating efficient coupling reactions under mild conditions.

Application

4-(Trifluoromethyl)benzenethiol serves as a valuable building block for sulfur-containing aromatic systems, enabling efficient construction of biaryls and heterocycles via cross-coupling reactions. Its trifluoromethyl group imparts enhanced metabolic stability and lipophilicity, making it useful in medicinal chemistry lead optimization. The thiol functionality facilitates orthogonal conjugation and metal coordination, while the compound exhibits good bench stability and ease of purification in standard synthetic workflows.

Synthesis

Route1
- In-stock
  
  402-43-7
- ~82%
- In-stock
  
  825-83-2
References
- Yi, Jun; Fu, Yao; Xiao, Bin; Cui, Wei-Chen; Guo, Qing-Xiang Tetrahedron Letters, 2011 , vol. 52, # 2 p. 205 - 208
Route2
- 98-56-6
- ~87%
- In-stock
  
  825-83-2
References
- Yi, Jun; Fu, Yao; Xiao, Bin; Cui, Wei-Chen; Guo, Qing-Xiang Tetrahedron Letters, 2011 , vol. 52, # 2 p. 205 - 208
Route3
- In-stock
  
  146397-87-7
- ~69%
- In-stock
  
  825-83-2
References
- Yi, Jun; Fu, Yao; Xiao, Bin; Cui, Wei-Chen; Guo, Qing-Xiang Tetrahedron Letters, 2011 , vol. 52, # 2 p. 205 - 208

Safety Information

Download SDS

GHS Pictogram : N/A	GHS No : N/A
Signal Word : N/A	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

Quality Control

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Computational Chemistry Data

TPSA 0
LogP 2.9941
H_Acceptors 1
H_Donors 1
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Mercaptan

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Material Science Electronic Materials Self assembly and contact printing materials

Material Science Electronic Materials Self Assembly Materials, Contact Printing Materials Self-Assembly Materials

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4-(Trifluoromethyl)benzenethiol

CAS No. 825-83-2

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