4-(Trifluoromethoxy)benzyl isothiocyanate CAS 128273-52-9
| CAS No. | 128273-52-9 |
| Molecular Formula | C9H6F3NOS |
| Molecular Weight | 233.21 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
4-(Trifluoromethoxy)benzyl isothiocyanate (CAS 128273-52-9), molecular formula C9H6F3NOS and molecular weight 233.21 g/mol, is a CATO reference standard with documented purity and traceability.
Structurally, 4-(Trifluoromethoxy)benzyl isothiocyanate (C9H6F3NOS) contains a nitrogen-containing heterocyclic scaffold, an amide group, sulfur-containing functionality, a hydroxyl group, an ether linkage, fluorine 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 233.21 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.
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
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 | C9H6F3NOS |
| Molecular Weight | 233.21 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.) | 1993 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 1 |
| Sulfur Atoms | 1 |
Related Trifluoromethoxy Standards
- 2-Methyl-6-(trifluoromethoxy)benzo[d]thiazole (CAS 399-20-2)
- (R)-1-(4-(trifluoromethoxy)phenyl)butan-1-amine (CAS 1141017-03-9)
- Benzyl-(3-trifluoromethoxy-propyl)-amine (CAS 1208079-19-9)
- (S)-1-(4-(trifluoromethoxy)phenyl)butan-1-amine (CAS 1212888-71-5)
- (S)-1-(3-(trifluoromethoxy)phenyl)butan-1-amine (CAS 1213034-56-0)
- (R)-1-(3-(trifluoromethoxy)phenyl)butan-1-amine (CAS 1213700-12-9)
- N-(3-(trifluoromethoxy)benzyl)propan-2-amine (CAS 1343470-04-1)
- N-(2-(trifluoromethoxy)benzyl)propan-2-amine (CAS 823188-59-6)
Recommended Standards
- Cyclopropyl(2-fluoro-4-(trifluoromethyl)phenyl)methanamine (CAS 1270476-65-7)
- 2-(2,4-Difluorophenyl)-1-(pyridin-3-yl)ethan-1-one (CAS 1285349-13-4)
- Cyclopropyl(3-fluoro-5-(trifluoromethyl)phenyl)methanamine (CAS 1270397-37-9)
- 1-(2,4-Difluorophenyl)-2-(pyridin-3-yl)ethan-1-one (CAS 129793-82-4)
- Ethyl 2-((4-chlorobenzyl)amino)acetate hydrochloride (CAS 99450-22-3)
- 2-(3-Bromo-4-fluorophenyl)-2-(methylamino)acetamide (CAS 1218749-87-1)
- 4-(Pyridin-2-yloxy)benzonitrile (CAS 270260-33-8)
- 3-(4-Mercapto-1-oxoisoindolin-2-yl)piperidine-2,6-dione (CAS 2378582-39-7)
- 5-(2-Chlorophenoxymethyl)-4-phenyl-4h-1,2,4-triazole-3-thiol (CAS 64910-34-5)
- Butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (CAS 300360-07-0)
- Isoindolo[1,2-b]quinazolin-12(10H)-one (CAS 35970-06-0)
- 2-(2-(6-(Methylamino)-9H-purin-9-yl)acetamido)acetic acid (CAS 918334-38-0)
- Ethyl hexanoate (CAS 123-66-0)
- Insulin Degludec Impurity 17 (CAS CATO-C4X-215717)
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