Description

1-Isocyano-4-(Trifluoromethyl)Benzene is a versatile aromatic isocyanide building block, distinguished by the presence of a reactive isocyano group and a stable, electron-withdrawing trifluoromethyl substituent. This combination makes it a valuable intermediate for constructing complex molecular architectures, particularly in the synthesis of heterocycles and functional materials. It is primarily utilized by research chemists and process development scientists in the pharmaceutical, agrochemical, and advanced materials sectors for ligand synthesis, metal-organic frameworks (MOFs), and medicinal chemistry applications.

Application

• Pharmaceutical Intermediate: Key building block for the synthesis of novel drug candidates, especially in the development of protease inhibitors and kinase-targeted therapies.
• Agrochemical Synthesis: Used in the creation of advanced pesticides and herbicides, where the trifluoromethyl group enhances biological activity and metabolic stability.
• Ligand & Catalyst Development: Serves as a precursor for isocyanide-based ligands in transition metal catalysis, enabling cross-coupling and other valuable synthetic transformations.
• Material Science: Employed in the construction of Metal-Organic Frameworks (MOFs) and porous polymers for gas storage, separation, and catalysis.
• Chemical Biology & Bioconjugation: Acts as a versatile handle for bioorthogonal labeling and probe development due to the reactivity of the isocyano group.
• Organic Synthesis: A crucial reagent in multi-component reactions (MCRs) like the Ugi reaction for the efficient generation of compound libraries.

Basic Information

Product Name	1-Isocyano-4-(Trifluoromethyl)Benzene
CAS No.	139032-23-8
Molecular Formula	C8H4F3N
Molecular Weight	171.12 g/mol
Synonyms	4-(Trifluoromethyl)phenyl isocyanide; p-(Trifluoromethyl)phenyl isocyanide; 4-Isocyanobenzotrifluoride; 4-Trifluoromethylphenyl isocyanide; 1-Isocyano-4-(trifluoromethyl)benzene; α-Isocyano-α,α,α-trifluoro-p-xylene; (Trifluoromethyl)phenyl isonitrile
EINECS	Contact for details

Quality Control

Our 1-Isocyano-4-(Trifluoromethyl)Benzene is produced under strict quality management protocols. Every batch undergoes comprehensive analytical testing, including NMR, HPLC, and GC analysis, to ensure high purity and consistency. A detailed Certificate of Analysis (COA) is provided with each shipment, confirming identity, purity, and impurity profiles. We adhere to cGMP principles where applicable to support our clients in regulated research and development.

Storage

Preserve in a tightly closed container, protected from light. Store in a cool, dry, and well-ventilated place at room temperature (15-25°C). Due to its highly volatile nature, ensure containers are securely sealed when not in use and stored away from heat sources and open flames.

Specification

Item	Specification
Appearance	Colorless to pale yellow liquid
Identification (IR)	Conforms to structure
Purity (GC)	≥ 97.0%
Water Content (KF)	≤ 0.5%

Note: Specifications can be tailored. Please contact us for the detailed technical data sheet of a specific grade.