2-Chloro-4-isocyanato-1-[(trifluoromethyl)-thio]benzene CAS 76729-41-4
| CAS No. | 76729-41-4 |
| Molecular Formula | C8H3ClF3NOS |
| Molecular Weight | 253.63 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
As a certified reference material (CRM), 2-Chloro-4-isocyanato-1-[(trifluoromethyl)-thio]benzene meets the metrological traceability requirements of ISO/IEC 17025 laboratories. Batch-to-batch consistency is monitored via control charts to guarantee comparable assigned values across lots.
2-Chloro-4-isocyanato-1-[(trifluoromethyl)-thio]benzene (CAS 76729-41-4) is a high-purity analytical reference standard with the molecular formula C8H3ClF3NOS and a molecular weight of 253.63 g/mol.
Structurally, 2-Chloro-4-isocyanato-1-[(trifluoromethyl)-thio]benzene (C8H3ClF3NOS) contains a nitrogen-containing heterocyclic scaffold, an amide group, sulfur-containing functionality, a hydroxyl group, an ether linkage, fluorine/chlorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 6.0, corresponding to approximately 6 ring(s) or double-bond equivalent(s). With a molecular weight of 253.63 g/mol, it falls into the medium-molecular-weight range. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
This reference standard is suitable for quantitative analysis on major chromatographic platforms including HPLC, GC, LC-MS/MS, and GC-MS, serving as an external calibration standard or a system suitability test reference material.
Physical & Chemical Properties
| Molecular Formula | C8H3ClF3NOS |
| Molecular Weight | 253.63 g/mol |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light, keep tightly closed to prevent evaporation |
| Solubility (reference) | Soluble in methanol, acetonitrile, DMSO, water (slightly soluble) |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light |
| Degree of Unsaturation (DBE) | 6.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1978 |
| Halogen Content | F/Cl-containing |
| Nitrogen Atoms | 1 |
| Sulfur Atoms | 1 |
Related Chloro Standards
- 2-Chloro-5-(2,5-difluorobenzoyl)pyridine (CAS 1187165-19-0)
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Recommended Standards
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- 4-Methyl-5-nitropicolinimidamide hydrochloride (CAS 1179362-22-1)
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- Methyl 4-aminobenzimidate dihydrochloride (CAS 1196152-99-4)
- 1-((2-Chloro-4-nitrophenyl)amino)-5-methoxyanthracene-9,10-dione (CAS 62322-92-3)
- Ethyl 2-(1-(2-amino-2-oxoethyl)-2-oxoindolin-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate (CAS 324566-10-1)
- Semaglutide impurity 210 (CAS CATO-C4X-2226210)
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