Lot numbers can be found on the outside label of a product:
Methyl 5-cyano-2-methylbenzoate
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CAS No. 103261-68-3
- Cat. No. CS-0187517
- Purity≥97%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 103261-68-3
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General Information
- CAS No. 103261-68-3
- Cat. No. CS-0187517
- Purity ≥97%
- MDL No. None
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₉NO₂
- Molecular Weight 175.18
- Synonym(s) 5-Cyano-2-methyl-benzoic acid methyl ester
- SMILES CC1=C(C=C(C=C1)C#N)C(=O)OC
Description
Methyl 5-cyano-2-methylbenzoate features a conjugated cyano group flanked by electron-rich methyl and ester functionalities, enabling efficient integration into heterocyclic syntheses. This bench-stable derivative serves as a key building block for bioactive molecule scaffolds, offering enhanced solubility and compatibility in transition-metal-catalyzed coupling reactions.
Application
Methyl 5-cyano-2-methylbenzoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted benzoic acid derivatives and heterocyclic scaffolds. Its ortho-methyl and meta-cyano groups provide defined regiochemistry for downstream functionalization, while the ester moiety offers compatibility with standard hydrolysis, reduction, and coupling reactions. Bench-stable and readily purified by recrystallization, it functions reliably in multi-step synthesis workflows.
Synthesis
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Route1
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In-stock
18595-12-5 -
544-92-3 -
151-50-8
- ~41%
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In-stock
103261-68-3
References
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PHARMACIA and UPJOHN COMPANY Patent: WO2004/18414 A2, 2004 ; Location in patent: Page 111 ;
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Route2
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67-56-1
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201230-82-2
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In-stock
42872-79-7 - ~63%
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In-stock
103261-68-3
References
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Wang, Le; Wang, Gary T.; Wang, Xilu; Tong, Yunsong; Sullivan, Gerry; Park, David; Leonard, Nicholas M.; Li, Qun; Cohen, Jerry; Gu, Wen-Zhen; Zhang, Haiying; Bauch, Joy L.; Jakob, Clarissa G.; Hutchins, Charles W.; Stoll, Vincent S.; Marsh, Kennan; Rosenberg, Saul H.; Sham, Hing L.; Lin, Nan-Horng Journal of Medicinal Chemistry, 2004 , vol. 47, # 3 p. 612 - 626
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Route3
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In-stock
1975-52-6 - ~%
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In-stock
103261-68-3
References
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Thorarensen, Atli; Wakefield, Brian D.; Romero, Donna L.; Marotti, Keith R.; Sweeney, Michael T.; Zurenko, Gary E.; Rohrer, Douglas C.; Han, Fusen; Bryant Jr., Garold L. Bioorganic and Medicinal Chemistry Letters, 2007 , vol. 17, # 10 p. 2823 - 2827
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H315-H319
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Precautionary Statements : P264-P280-P302+P352-P362
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Quality Control
Computational Chemistry Data
- TPSA 50.09
- LogP 1.6533
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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