Description

Isoxazole, 5-(Isocyanatomethyl)-3,4-Dimethyl- (9Ci) is a specialized isocyanate-functionalized heterocyclic building block of significant interest in advanced organic synthesis. This compound matters for its role as a key precursor in the development of novel polymers, agrochemicals, and pharmaceutical intermediates, where its reactive isocyanate group enables precise molecular construction. It is primarily needed by R&D chemists and process development teams in the fine chemical, pharmaceutical, and agrochemical industries seeking to incorporate the unique isoxazole scaffold into new active molecules and functional materials.

Application

• Pharmaceutical Intermediate: Serves as a critical building block for the synthesis of novel drug candidates, particularly those targeting central nervous system (CNS) disorders or possessing anti-inflammatory properties.
• Agrochemical Synthesis: Used in the research and development of next-generation herbicides, fungicides, and insecticides, leveraging the bioactivity of the isoxazole ring.
• Polymer Science: Acts as a monomer or cross-linking agent in the production of specialty polyurethanes and polyurea coatings with enhanced chemical resistance and durability.
• Material Science Research: Employed in creating advanced functional materials, such as liquid crystals, organic semiconductors, or metal-organic frameworks (MOFs).
• Chemical Biology Probes: Utilized to develop activity-based probes (ABPs) or affinity labels for studying enzyme function and protein interactions.
• Custom Synthesis & Contract Manufacturing: A valuable starting material for custom synthesis houses and CDMOs (Contract Development and Manufacturing Organizations) serving the life sciences sector.

Basic Information

Product Name	Isoxazole, 5-(Isocyanatomethyl)-3,4-Dimethyl- (9Ci)
CAS No.	167951-41-9
Molecular Formula	C8H10N2O2
Molecular Weight	166.18 g/mol
Synonyms	5-(Isocyanatomethyl)-3,4-dimethylisoxazole; 3,4-Dimethyl-5-isocyanatomethylisoxazole; 5-Isocyanatomethyl-3,4-dimethylisoxazole; 3,4-Dimethylisoxazole-5-methyl isocyanate; (3,4-Dimethylisoxazol-5-yl)methyl isocyanate; Isoxazole-5-methyl isocyanate, 3,4-dimethyl-; 167951-41-9
EINECS	Contact for details

Quality Control

Our Isoxazole, 5-(Isocyanatomethyl)-3,4-Dimethyl- (9Ci) is produced under strict quality management protocols. Each batch undergoes rigorous analytical testing, including HPLC for purity and identity confirmation, to ensure it meets the high standards required for research and process chemistry. A comprehensive Certificate of Analysis (COA) detailing purity, assay, and impurity profiles is available upon request to support your quality assurance and regulatory documentation needs.

Storage

Preserve in a tightly closed container, protected from light. Store in a cool, dry, and well-ventilated area at controlled room temperature (15-25°C). Due to its hygroscopic (moisture-sensitive) nature, the container must be kept tightly sealed under an inert atmosphere (e.g., nitrogen or argon) after opening to prevent degradation. Keep away from heat, sparks, and open flame.

Specification

Item	Specification
Appearance	Colorless to pale yellow liquid
Identification (IR)	Conforms to structure
Purity (HPLC)	≥ 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.