Description

5-Methyl-3-Isoxazolyl Isothiocyanate is a specialized heterocyclic building block and reagent of significant interest in advanced organic synthesis. This compound matters for its role as a key precursor in the development of novel agrochemicals and pharmaceuticals, where its reactive isothiocyanate group enables the construction of complex molecular architectures. It is primarily needed by research and development chemists, process development scientists, and manufacturers in the agrochemical, pharmaceutical, and fine chemical industries for creating new active ingredients and functional materials.

Application

• Agrochemical Intermediate: Serves as a critical synthon for the synthesis of novel herbicides, fungicides, and insecticides with potential new modes of action.
• Pharmaceutical Research: Used as a versatile building block in medicinal chemistry for constructing heterocyclic cores and introducing thiourea or related functionalities into drug candidates.
• Chemical Biology Probe Development: Utilized to create activity-based probes (ABPs) or affinity labels for studying enzyme function and target identification due to its electrophilic isothiocyanate group.
• Material Science Precursor: Acts as a monomer or cross-linking agent in the development of specialized polymers and functional materials.
• Custom Synthesis & Contract Manufacturing: Employed by CDMOs (Contract Development and Manufacturing Organizations) for the production of client-specific advanced intermediates.

Basic Information

Product Name	5-Methyl-3-Isoxazolyl Isothiocyanate
CAS No.	321309-33-5
Molecular Formula	C5H4N2OS
Molecular Weight	140.16 g/mol
Synonyms	3-Isothiocyanato-5-methylisoxazole; 5-Methylisoxazol-3-yl isothiocyanate; 5-Methyl-3-isoxazolyl mustard oil; Isothiocyanic acid, 5-methyl-3-isoxazolyl ester; (5-Methyl-1,2-oxazol-3-yl) isothiocyanate
EINECS	Contact for details

Quality Control

Our 5-Methyl-3-Isoxazolyl Isothiocyanate is manufactured under strict quality management systems. Each batch undergoes rigorous analytical testing, including HPLC for purity and identity confirmation via FT-IR and NMR spectroscopy, to ensure it meets the high standards required for research and industrial synthesis. A comprehensive Certificate of Analysis (COA) detailing purity, assay, and impurity profiles is provided with every shipment.

Storage

Preserve in a tightly closed container, protected from light. Due to its highly volatile and hygroscopic nature, this material should be stored in a cool, dry, and well-ventilated place. For long-term stability, storage at 2-8°C under an inert atmosphere (e.g., nitrogen or argon) is recommended. Allow the sealed container to equilibrate to room temperature before opening to minimize moisture ingress.

Specification

Item	Specification
Appearance	Colorless to pale yellow liquid or low-melting solid
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.