Description

5-Methyl-3-Phenyl-4-Isoxazolyl Isothiocyanate is a specialized organic building block featuring a reactive isothiocyanate group attached to a substituted isoxazole core. This compound is valued for its utility as a key intermediate in the synthesis of more complex heterocyclic molecules, particularly in pharmaceutical and agrochemical research. It is primarily sought by R&D chemists and process development scientists working on novel active ingredients, where its unique structure enables the introduction of thiourea or related functional groups.

Application

• Pharmaceutical Intermediate: Serves as a crucial precursor in the synthesis of potential drug candidates, especially those targeting specific enzyme inhibition or receptor modulation.
• Agrochemical Research: Used in developing novel herbicides, fungicides, or insecticides by incorporating the isoxazole-thiourea moiety into lead structures.
• Chemical Biology Probe Development: The reactive isothiocyanate group allows for selective conjugation with amines, making it useful for creating molecular probes and labeling reagents.
• Heterocyclic Chemistry: A valuable scaffold for constructing diverse libraries of nitrogen- and sulfur-containing heterocycles for screening in various discovery programs.
• Material Science Research: Potential intermediate for synthesizing specialized polymers or ligands with unique coordination properties.

Basic Information

Product Name	5-Methyl-3-Phenyl-4-Isoxazolyl Isothiocyanate
CAS No.	306934-97-4
Molecular Formula	C11H8N2OS
Molecular Weight	216.26 g/mol
Synonyms	4-Isothiocyanato-5-methyl-3-phenylisoxazole; 3-Phenyl-5-methyl-4-isoxazolyl isothiocyanate; 5-Methyl-3-phenyl-4-isoxazolyl mustard oil; 4-Isothiocyanato-3-phenyl-5-methylisoxazole; NSC 339063; AI3-52090; 1-Isoxazolyl, 4-isothiocyanato-5-methyl-3-phenyl-
EINECS	Contact for details

Quality Control

Our 5-Methyl-3-Phenyl-4-Isoxazolyl Isothiocyanate is produced under strict quality management protocols to ensure batch-to-batch consistency and high purity for research applications. Each lot undergoes comprehensive analytical characterization, including HPLC for purity assessment and spectroscopic methods (NMR, IR) for structural confirmation. A Certificate of Analysis (COA) detailing all specifications is provided with every shipment 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 place at a 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.

Specification

Item	Specification
Appearance	White to off-white crystalline powder
Identification (IR)	Conforms to structure
Purity (HPLC)	≥ 97.0%
Melting Point	Contact for details
Loss on Drying	≤ 0.5%
Heavy Metals	≤ 20 ppm

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