Cas no 5345-27-7 (3-methanesulfonylbenzoic acid)
3-methanesulfonylbenzoic acid Chemical and Physical Properties
Names and Identifiers
-
- 3-(Methylsulfonyl)benzoic acid
- 3-(Methylsulphonyl)benzoic Acid
- 3-Methylsulfonyl benzoic acid
- 3-Methylsulphonylbenzoic acid
- 3-Methylsulfonylbenzoic acid
- Oprea1_361726
- KUTBMATZUQWFSR-UHFFFAOYSA-N
- SY003256
- Z56989684
- SCHEMBL28004
- F2117-0008
- CHEMBL98530
- NSC-3019
- CS-W002527
- EN300-10083
- J-510896
- AKOS000117756
- 3-Methanesulfonyl-benzoic acid
- AM20061058
- 3-(methanesulfonyl)benzoic acid
- 3-methanesulfonylbenzoic acid
- SR-01000634668-1
- 3-(methylsulfonyl)benzoicacid
- NSC3019
- CCG-44860
- AE-641/00128046
- FT-0650117
- 3-(Methylsulfonyl)Benzoate
- MFCD00216488
- 3-methanesulphonyl benzoic acid
- 3-(methylsulfonyl)-benzoic acid
- 3-Methylsulphonyl-benzoic acid
- HMS1727E21
- 3-Methanesulfonyl benzoic acid
- PS-5434
- 3-Carboxyphenyl methyl sulphone
- AC-2886
- Benzoic acid, 3-(methylsulfonyl)-
- DTXSID80277596
- 3-methylsulphonyl benzoic acid
- 3-(Methylsulfonyl)benzoic acid, AldrichCPR
- 3-Methylsulphonylbenzoicacid
- A7778
- 5345-27-7
- BP-11356
- STL557254
- BBL103444
- DB-002057
-
- MDL: MFCD00216488
- Inchi: 1S/C8H8O4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
- InChI Key: KUTBMATZUQWFSR-UHFFFAOYSA-N
- SMILES: S(C)(C1C=CC=C(C(=O)O)C=1)(=O)=O
Computed Properties
- Exact Mass: 200.01400
- Monoisotopic Mass: 200.014
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 288
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: nothing
- Topological Polar Surface Area: 79.8A^2
Experimental Properties
- Color/Form: Not determined
- Density: 1.4787 (rough estimate)
- Melting Point: 230-238 oC
- Boiling Point: 269.6°C at 760 mmHg
- Flash Point: 230.7 °C
- Refractive Index: 1.5500 (estimate)
- PSA: 79.82000
- LogP: 1.86910
- Sensitiveness: Moisture Sensitive
- Solubility: Not determined
3-methanesulfonylbenzoic acid Security Information
- Signal Word:Warning
- Hazard Statement: H302-H315-H319-H332-H335
- Warning Statement: P261-P280-P305+P351+P338
- Hazard Category Code: 41
- Safety Instruction: S24/25
-
Hazardous Material Identification:
- Storage Condition:Sealed in dry,Room Temperature
- Safety Term:S24/25
3-methanesulfonylbenzoic acid Customs Data
- HS CODE:2916399090
- Customs Data:
China Customs Code:
2916399090Overview:
2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%
Declaration elements:
Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly
Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%
3-methanesulfonylbenzoic acid Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Chemenu | CM157835-100g |
3-Methylsulfonylbenzoic acid |
5345-27-7 | 95+% | 100g |
$449 | 2021-06-17 | |
| Alichem | A019098343-25g |
3-(Methylsulfonyl)benzoic acid |
5345-27-7 | 97% | 25g |
$238.35 | 2023-09-01 | |
| Alichem | A019098343-100g |
3-(Methylsulfonyl)benzoic acid |
5345-27-7 | 97% | 100g |
$556.64 | 2023-09-01 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | 006880-25g |
3-methanesulfonylbenzoic acid |
5345-27-7 | 25g |
1365.0CNY | 2021-07-07 | ||
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | 006880-5g |
3-methanesulfonylbenzoic acid |
5345-27-7 | 5g |
306.0CNY | 2021-07-07 | ||
| Ambeed | A131518-250mg |
3-(Methylsulfonyl)benzoic acid |
5345-27-7 | 97% | 250mg |
$11.0 | 2025-04-18 | |
| Ambeed | A131518-1g |
3-(Methylsulfonyl)benzoic acid |
5345-27-7 | 97% | 1g |
$14.0 | 2025-04-18 | |
| Ambeed | A131518-5g |
3-(Methylsulfonyl)benzoic acid |
5345-27-7 | 97% | 5g |
$22.0 | 2025-04-18 | |
| Ambeed | A131518-10g |
3-(Methylsulfonyl)benzoic acid |
5345-27-7 | 97% | 10g |
$37.0 | 2025-04-18 | |
| Ambeed | A131518-25g |
3-(Methylsulfonyl)benzoic acid |
5345-27-7 | 97% | 25g |
$85.0 | 2025-04-18 |
3-methanesulfonylbenzoic acid Related Literature
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Pavel Karásek,Jakub Grym,Michal Roth,Josef Planeta,Franti?ek Foret Lab Chip, 2015,15, 311-318
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Alena Koukalová,?árka Pokorná,Aimee L. Boyle,Nestor Lopez Mora,Alexander Kros,Martin Hof,Radek ?achl Nanoscale, 2018,10, 19064-19073
-
Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
Additional information on 3-methanesulfonylbenzoic acid
3-Methanesulfonylbenzoic Acid (CAS No. 5345-27-7): A Versatile Compound in Pharmaceutical and Biomedical Research
3-Methanesulfonylbenzoic Acid, with the chemical formula C8H9NO3S, is a key compound in the field of medicinal chemistry and pharmaceutical development. Its molecular structure features a benzoic acid core functionalized with a methanesulfonyl group at the 3-position, which imparts unique chemical reactivity and biological activity. This compound has garnered significant attention in recent years due to its potential applications in drug discovery, synthetic biology, and advanced material science. The CAS No. 5345-27-7 identifier ensures precise identification of this compound in scientific literature, regulatory frameworks, and industrial settings.
Chemical Structure and Properties
The 3-methanesulfonylbenzoic acid molecule consists of a benzene ring substituted with a carboxylic acid group and a methanesulfonyl (mesyl) group. The mesyl group, characterized by its sulfonate functionality, enhances the compound's solubility and reactivity in chemical reactions. This structural feature makes it a valuable intermediate in the synthesis of various pharmaceuticals and agrochemicals. Recent studies have highlighted its role as a building block for the development of bioactive molecules with tailored pharmacological profiles. The compound's physical properties, including its melting point, solubility in polar solvents, and stability under various reaction conditions, are critical factors in its application across different research domains.
Applications in Drug Discovery
In the realm of drug discovery, 3-methanesulfonylbenzoic acid has emerged as a promising scaffold for the design of novel therapeutic agents. Its sulfonate group can act as a leaving group in nucleophilic substitution reactions, enabling the synthesis of diverse derivatives with potential biological activity. For instance, recent research published in Journal of Medicinal Chemistry (2023) demonstrated the utility of this compound in the development of anti-inflammatory agents targeting cytokine pathways. The compound's ability to modulate inflammatory responses has been linked to its interaction with specific cellular receptors, as revealed by molecular docking studies and in vitro assays.
Synthetic Biology and Catalytic Applications
The 3-methanesulfonylbenzoic acid has also found applications in synthetic biology, where its reactivity is exploited for the creation of functionalized polymers and nanomaterials. A 2022 study in Advanced Materials explored its use as a precursor in the synthesis of stimuli-responsive hydrogels for drug delivery systems. These hydrogels exhibit controlled release properties, making them ideal for targeted therapy applications. Additionally, the compound's sulfonate group has been utilized in the development of catalysts for asymmetric synthesis, a critical area in pharmaceutical manufacturing. The catalytic efficiency of such systems has been validated through kinetic studies and industrial-scale trials, highlighting its potential in green chemistry initiatives.
Biomedical Engineering and Material Science
In biomedical engineering, 3-methanesulfonylbenzoic acid has been integrated into the development of advanced biomaterials. Its hydrophilic properties make it suitable for surface modification of medical devices, enhancing biocompatibility and reducing the risk of immune rejection. A 2023 publication in Biomaterials Science described the incorporation of this compound into biodegradable scaffolds for tissue engineering applications. The scaffolds demonstrated enhanced cell adhesion and proliferation, underscoring the compound's role in regenerative medicine. Furthermore, its use in the fabrication of conductive polymers for biosensors has opened new avenues in diagnostics and real-time monitoring of physiological parameters.
Environmental and Safety Considerations
While the 3-methanesulfonylbenzoic acid is widely used in research and industrial applications, its environmental impact and safety profile must be carefully evaluated. Studies on its biodegradation pathways and ecotoxicological effects have been conducted to ensure compliance with regulatory standards. For example, a 2024 report in Environmental Science & Technology highlighted the compound's rapid degradation in aqueous environments, reducing its potential for long-term environmental accumulation. These findings support its safe use in pharmaceutical and material science applications, provided that proper handling and disposal protocols are followed.
Future Directions and Research Trends
The future of 3-methanesulfonylbenzoic acid research lies in its integration with emerging technologies such as artificial intelligence and high-throughput screening. Machine learning algorithms are being employed to predict the compound's interactions with biological targets, accelerating the drug discovery process. Additionally, its application in personalized medicine is gaining traction, with studies focusing on its role in patient-specific therapies. Collaborative efforts between academia and industry are expected to drive innovation in this field, further expanding the compound's utility across scientific disciplines.
Conclusion
In summary, 3-methanesulfonylbenzoic acid (CAS No. 5345-27-7) represents a versatile compound with significant implications for pharmaceutical, biomedical, and material science research. Its unique chemical properties and adaptability to various synthetic strategies make it an essential tool in the development of novel therapeutics and advanced materials. Ongoing research continues to uncover new applications and refine its use in sustainable and safe practices, ensuring its relevance in the evolving landscape of scientific innovation.
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