(5-((4-Bromophenyl)sulfonyl)-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl 4-cyanobenzoate CAS 955976-45-1
| CAS No. | 955976-45-1 |
| Molecular Formula | C25H18BrN3O4S |
| Molecular Weight | 536.40 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Structurally, (5-((4-Bromophenyl)sulfonyl)-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl 4-cyanobenzoate (C25H18BrN3O4S) contains a flavonoid core, an amide group, a sulfone group, a hydroxyl group, an ether linkage, bromine substitution. The molecule exhibits a degree of unsaturation (DBE) of 18.0, corresponding to approximately 18 ring(s) or double-bond equivalent(s). With a molecular weight of 536.40 g/mol, it falls into the moderately-high-molecular-weight range. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
CATO supplies (5-((4-Bromophenyl)sulfonyl)-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl 4-cyanobenzoate (CAS 955976-45-1), a certified reference material (molecular formula C25H18BrN3O4S, MW 536.40 g/mol) for analytical method development and quality control.
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 | C25H18BrN3O4S |
| Molecular Weight | 536.40 g/mol |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 18.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1987 |
| Halogen Content | Br-containing |
| Nitrogen Atoms | 3 |
| Sulfur Atoms | 1 |
Related Bromophenyl Standards
- 1-(4-Bromophenyl)-3-(5-phenyl-1-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl)urea (CAS 477713-91-0)
- 5-[(4-Bromophenyl)sulfanyl]-1-methyl-3-phenyl-4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)-1H-pyrazole (CAS 318959-33-0)
- 2-((4-(4-Bromophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(3,5-dichlorophenyl)acetamide (CAS 477330-01-1)
- 2-((4-(4-Bromophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(3,5-dichlorophenyl)acetamide (CAS 477331-02-5)
- Tris(3-bromophenyl)gallium (CAS 58448-14-9)
- N-(2-bromophenyl)-2-((6-(4-chlorophenyl)-3-cyano-4-phenylpyridin-2-yl)thio)acetamide (CAS 332127-41-0)
- 3-(1-((4-Bromophenyl)sulfonyl)pyrrolidin-2-yl)-4-methyl-5-((4-nitrobenzyl)thio)-4H-1,2,4-triazole (CAS 344268-20-8)
- 2-((4-(4-Bromophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide (CAS 477330-74-8)
Recommended Standards
- Eriochrome cyanine R indicator (C.I. 43820) (CAS 3564-18-9)
- 4-(4-(Benzyloxy)-2-methylbenzoyl)-5-(3-bromophenyl)-3-hydroxy-1-(2-methoxyethyl)-1H-pyrrol-2(5H)-one (CAS 488853-85-6)
- Methotrexate Impurity 83 (CAS CATO-C4X-115483)
- 4-(4-(Benzyloxy)-2-methylbenzoyl)-5-(4-bromophenyl)-3-hydroxy-1-(2-methoxyethyl)-1H-pyrrol-2(5H)-one (CAS 500272-23-1)
- N-(3-Chlorophenyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine (CAS 196504-86-6)
- tert-Butyl (4aR,6S,7aS)-6-aminooctahydro-2H-cyclopenta[c]pyridine-2-carboxylate (CAS 2166040-02-2)
- 2-[2-(2-Chloroethl)sulfonyl]ethoxyethanaminehydrochloride (CAS 98231-71-1)
- (3,4,5-Tris(benzyloxy)phenyl)boronic acid (CAS 1143293-94-0)
- 5-Benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione (CAS 3709-27-1)
- tert-Butyl 4-chloro-3,3-difluoropyrrolidine-1-carboxylate (CAS 2298453-14-0)
- 2-(2-(Phenylselanyl)allyl)furan (CAS 87728-72-1)
- (R)-2-(3-((2-(tert-Butoxy)-2-oxoethyl)amino)piperidin-1-yl)acetic acid (CAS 1354017-01-8)
- 3-(Furan-3-yl)-4-isobutyl-1h-pyrazol-5-amine (CAS 1319193-67-3)
- Tirzepatide Impurity 10 (CAS CATO-C4X-324010)
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