3,5-Bis((4-chlorobenzyl)thio)isothiazole-4-carbonitrile CAS 252725-31-8
| CAS No. | 252725-31-8 |
| Molecular Formula | C18H12Cl2N2S3 |
| Molecular Weight | 423.40 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The molecular framework of 3,5-Bis((4-chlorobenzyl)thio)isothiazole-4-carbonitrile (C18H12Cl2N2S3) is characterized by a nitrogen-containing heterocyclic scaffold, a nitrile group, sulfur-containing functionality, chlorine substitution. In reversed-phase chromatography, its retention is governed primarily by its high hydrophobicity (logP), which provides a practical basis for HPLC-UV/DAD or LC-MS method development. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
3,5-Bis((4-chlorobenzyl)thio)isothiazole-4-carbonitrile (CAS 252725-31-8) is a high-purity analytical reference standard with the molecular formula C18H12Cl2N2S3 and a molecular weight of 423.40 g/mol.
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.
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
Physical & Chemical Properties
| Molecular Formula | C18H12Cl2N2S3 |
| Molecular Weight | 423.40 g/mol |
| Purity | 97%+ |
| Storage | Store at room temperature, protect from light |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light |
| Degree of Unsaturation (DBE) | 13.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 2 |
| Sulfur Atoms | 3 |
Related Bis Standards
- (3-(2-((4-Chlorobenzyl)oxy)phenyl)-1H-pyrazol-1-yl)(3-chlorophenyl)methanone (CAS 477713-41-0)
- (3-(2-((4-Chlorobenzyl)oxy)phenyl)-1H-pyrazol-1-yl)(4-chlorophenyl)methanone (CAS 477713-38-5)
- 4-Chlorobenzyl 2-(2-(2-chloroacetyl)hydrazinyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CAS 648859-40-9)
- 2-((4-Chlorobenzyl)thio)-1,1-bis(4-chlorophenyl)ethanol (CAS 252026-68-9)
- 2-((4-Chlorobenzyl)sulfonyl)-1-methyl-4,5-diphenyl-1H-imidazole (CAS 339277-07-5)
- 3-((2-Chlorobenzyl)thio)-5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole (CAS 443740-57-6)
- 3-((4-Chlorobenzyl)thio)-5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole (CAS 443740-58-7)
- 3-(5-((4-Chlorobenzyl)thio)-4-ethyl-4H-1,2,4-triazol-3-yl)-1-phenylpyridazin-4(1H)-one (CAS 478063-63-7)
Recommended Standards
- 2,6-Difluoro-N-(4-(((3-(trifluoromethyl)phenyl)thio)methyl)phenyl)benzamide (CAS 338398-64-4)
- Cefuroxime Sodium EP Impurity B (CAS 39685-31-9)
- 3-((4-Fluorophenyl)sulfonyl)-1-((4-(trifluoromethyl)phenyl)sulfonyl)azetidine (CAS 1448064-42-3)
- Cefuroxime Sodium EP Impurity G (CAS 97232-98-9)
- 7-Hydroxy-2-isopropyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CAS 339012-62-3)
- 2-Ethyltoluene (CAS 611-14-3)
- 2-((4-Amino-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(4-fluorophenyl)acetamide (CAS 869068-23-5)
- 5-((4-Chlorophenyl)imino)furan-2(5H)-one (CAS 19990-27-3)
- 3-(Adamantan-1-yl)-2-aminopropanoic acid hydrochloride (CAS 182291-66-3)
- Paroxetine Impurity 28 (CAS CATO-C4X-103528)
- 4-{5h,6h,7h-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}aniline (CAS 23223-88-3)
- 4,4'-Sulfonyldibenzenethiol (CAS 37116-97-5)
- Rel-(1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylic acid (CAS 3200-83-7)
- Peptide 434 (CAS CATO-CPTD788434)
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