Description

Ethyl 4-Isocyanatobenzoate--D4 is a deuterated isotopologue of ethyl 4-isocyanatobenzoate, a valuable chemical building block featuring a reactive isocyanate group and an ester functionality. This compound is specifically designed for applications requiring isotopic labeling, such as in advanced analytical and research methodologies. It is primarily utilized by researchers and manufacturers in the pharmaceutical, agrochemical, and material science industries for the synthesis of deuterated compounds used in mass spectrometry, NMR spectroscopy, and metabolic studies.

Application

• Deuterated Standard for Mass Spectrometry: Used as an internal standard or reference material in quantitative LC-MS/MS analysis to improve accuracy and precision in pharmacokinetic and bioanalytical studies.
• NMR Spectroscopy Probe: Serves as a labeled precursor or intermediate for synthesizing deuterated target molecules, aiding in the elucidation of molecular structure and reaction mechanisms.
• Pharmaceutical Research & Development: A key synthon for creating deuterated drug candidates, where deuterium incorporation can potentially alter metabolic profiles and improve drug efficacy and safety.
• Agrochemical Research: Employed in the development of labeled pesticides or herbicides to study environmental fate, degradation pathways, and metabolic processes in plants.
• Material Science: Used in the synthesis of specialized polymers or advanced materials where deuterium labeling is required to study polymer dynamics, morphology, or for neutron scattering experiments.
• Metabolic Pathway Tracing: Acts as a tracer compound in metabolic studies to track the incorporation and distribution of specific molecular fragments within biological systems.

Basic Information

Product Name	Ethyl 4-Isocyanatobenzoate--D4
CAS No.	1219802-91-1
Molecular Formula	C10H5D4NO3
Molecular Weight	195.20 g/mol (for deuterated form)
Synonyms	Ethyl 4-Isocyanatobenzoate-d4; Benzoic acid, 4-isocyanato-, ethyl ester-d4; Ethyl p-isocyanatobenzoate-d4; 4-(Ethoxycarbonyl)phenyl isocyanate-d4; Deutero Ethyl 4-Isocyanatobenzoate; Ethyl 4-Isocyanatobenzoate (phenyl-d4); Deuterated Ethyl p-Isocyanatobenzoate
EINECS	Contact for details

Quality Control

Our Ethyl 4-Isocyanatobenzoate--D4 is produced under controlled conditions to ensure high isotopic purity and chemical integrity. Each batch undergoes rigorous analytical testing, including NMR and Mass Spectrometry, to confirm deuterium incorporation and chemical purity. Certificates of Analysis (COA) detailing isotopic enrichment, chemical purity, and other critical parameters are available upon request.

Storage

Preserve in a tightly closed container, protected from light. Store in a cool, dry, and well-ventilated place. 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. Recommended long-term storage temperature is 2-8°C.

Specification

Item	Specification
Appearance	White to off-white crystalline powder
Identification (IR)	Conforms to structure
Isotopic Purity (D-content)	≥ 98 atom % D
Chemical Purity (HPLC)	≥ 97%
Water Content (KF)	≤ 0.5%

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