Cas no 905712-38-1 (Benzoic acid,3-bromo-5-iodo-4-methyl-, methyl ester)
Benzoic acid,3-bromo-5-iodo-4-methyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid,3-bromo-5-iodo-4-methyl-, methyl ester
- Methyl 3-bromo-5-iodo-4-methylbenzoate
- SCHEMBL22400330
- DTXSID10700963
- G10626
- AKOS020050452
- 905712-38-1
-
- Inchi: 1S/C9H8BrIO2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,1-2H3
- InChI Key: CWYZDZOQRNCQNW-UHFFFAOYSA-N
- SMILES: IC1C=C(C(=O)OC)C=C(C=1C)Br
Computed Properties
- Exact Mass: 353.875
- Monoisotopic Mass: 353.875
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 198
- 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
- Topological Polar Surface Area: 26.3A^2
- XLogP3: 3.5
Benzoic acid,3-bromo-5-iodo-4-methyl-, methyl ester Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Aaron | AR00H130-500mg |
Methyl 3-bromo-5-iodo-4-methylbenzoate |
905712-38-1 | 95% | 500mg |
$359.00 | 2025-02-12 |
Benzoic acid,3-bromo-5-iodo-4-methyl-, methyl ester Related Literature
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
Additional information on Benzoic acid,3-bromo-5-iodo-4-methyl-, methyl ester
Comprehensive Overview of Benzoic acid,3-bromo-5-iodo-4-methyl-, methyl ester (CAS No. 905712-38-1)
Benzoic acid,3-bromo-5-iodo-4-methyl-, methyl ester (CAS No. 905712-38-1) is a halogenated aromatic compound with significant applications in organic synthesis and pharmaceutical research. This ester derivative, characterized by its bromo and iodo substituents, is widely studied for its unique reactivity and potential as an intermediate in the development of bioactive molecules. Researchers and chemists frequently explore its properties to address pressing questions in green chemistry, catalysis, and drug discovery, aligning with current trends in sustainable and efficient synthetic methodologies.
The molecular structure of Benzoic acid,3-bromo-5-iodo-4-methyl-, methyl ester features a methyl ester group, which enhances its solubility in organic solvents and facilitates further functionalization. This attribute makes it a valuable building block in cross-coupling reactions, a hot topic in modern organic chemistry due to their role in constructing complex molecules. Users searching for "halogenated benzoic acid derivatives" or "iodo-bromo aromatic compounds" often seek insights into its synthetic utility, reflecting the growing demand for versatile intermediates in material science and medicinal chemistry.
In the context of AI-driven drug design, Benzoic acid,3-bromo-5-iodo-4-methyl-, methyl ester is increasingly referenced in computational studies predicting molecular interactions. Its halogen-rich structure is of particular interest for fragment-based drug discovery, a trending approach to identify novel therapeutic candidates. Searches like "CAS 905712-38-1 applications" or "methyl ester halogenated compounds" highlight user curiosity about its role in cutting-edge research, underscoring the need for detailed technical profiles.
From an industrial perspective, this compound aligns with the shift toward atom-efficient synthesis and waste reduction. Its potential use in photocatalysis and electrochemical transformations resonates with eco-conscious practices, addressing queries such as "sustainable halogenation methods". The compound’s stability under various conditions also makes it a candidate for high-throughput screening, a technique gaining traction in automated chemical synthesis platforms.
Safety and handling of Benzoic acid,3-bromo-5-iodo-4-methyl-, methyl ester are frequently discussed in technical forums, with users searching for "CAS 905712-38-1 SDS" or "halogenated ester storage guidelines". While not classified as hazardous under standard regulations, proper lab practices are emphasized to ensure safe usage. This aligns with broader industry efforts to promote responsible chemical management and transparency in research.
In summary, Benzoic acid,3-bromo-5-iodo-4-methyl-, methyl ester (CAS No. 905712-38-1) exemplifies the intersection of traditional organic chemistry and contemporary scientific challenges. Its relevance to green synthesis, drug development, and advanced material design ensures continued interest, making it a staple in both academic and industrial settings.
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