Methyl 4-bromo-3-(chlorosulfonyl)benzoate CAS 168969-13-9
| CAS No. | 168969-13-9 |
| Molecular Formula | C8H6BrClO4S |
| Molecular Weight | 313.55 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Methyl 4-bromo-3-(chlorosulfonyl)benzoate (CAS 168969-13-9) is a high-purity analytical reference standard with the molecular formula C8H6BrClO4S and a molecular weight of 313.55 g/mol.
Based on its molecular formula C8H6BrClO4S, Methyl 4-bromo-3-(chlorosulfonyl)benzoate contains a sulfone group, a carboxylic acid group, a hydroxyl group, an ether linkage, chlorine/bromine substitution, an aromatic ring system; these features give the compound characteristic absorption bands in UV spectroscopy. The molecular weight of 313.55 g/mol is directly relevant to the identification of the molecular ion in mass spectrometry. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
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 | C8H6BrClO4S |
| Molecular Weight | 313.55 g/mol |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), keep sealed and dry |
| Solubility (reference) | Soluble in methanol, ethanol, DMSO |
| Stability | May oxidize slowly on prolonged air exposure; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 5.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2005 |
| Halogen Content | Cl/Br-containing |
| Sulfur Atoms | 1 |
Related Methyl Standards
- Methyl 3-bromo-4-(chlorosulfonyl)benzoate (CAS 1354953-47-1)
- methyl 4-bromo-2-(chlorosulfonyl)benzoate (CAS 1374249-95-2)
- 5-Bromo-3-(chlorosulfonyl)-2-methylbenzoic acid (CAS 1375473-02-1)
- 3-bromo-5-(chlorosulfonyl)-2-methylbenzoic acid (CAS 1375473-88-3)
- 3-Bromo-5-(chlorosulfonyl)-4-methylbenzoic acid (CAS 1394042-66-0)
- (3-Bromo-2-fluorophenyl)(2-chlorophenyl)methanone (CAS 1428881-64-4)
- methyl 2-bromo-3-(chlorosulfonyl)benzoate (CAS 1692461-78-1)
- 2-Bromo-3-chloro-4-fluorobenzophenone (CAS 951890-07-6)
Recommended Standards
- (6-Bromobenzo[d][1,3]dioxol-5-yl)methanesulfonyl chloride (CAS 1824092-42-3)
- (3-Bromophenyl)(3-chloro-5-fluorophenyl)methanone (CAS 844879-45-4)
- (4-Bromophenyl)(3-chloro-5-fluorophenyl)methanone (CAS 844879-12-5)
- 2-Bromo-4-chloro-3-fluorobenzophenone (CAS 951890-58-7)
- n-(Adamantan-1-yl)-2-chloro-n-[(4-chlorophenyl)methyl]acetamide (CAS 771500-68-6)
- 2-Methylbutyl 4-methylbenzenesulfonate (CAS 63526-71-6)
- Diethyl 2-((4-(cyanomethyl)-1H-indol-3-yl)methyl)-2-formamidomalonate (CAS 94312-40-0)
- 1,2-Difluoro-3-isopropoxybenzene (CAS 1174005-86-7)
- 5-Bromo-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile (CAS 23819-87-6)
- Vinorelbine EP Impurity J (CAS 38390-45-3)
- 1-(Benzo[d]thiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-ol (CAS 311812-88-1)
- Methyl 1-methylpyrrolidine-2-carboxylate (CAS 933-94-8)
- (5-Amino-6-methoxypyrazin-2-yl)boronic Acid (CAS 1161497-38-6)
- Semaglutide impurity 258 (CAS CATO-C4X-2226258)
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