Lot numbers can be found on the outside label of a product:
Methyl 3-cyano-2-methylbenzoate
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CAS No. 93340-09-1
- Cat. No. CS-0134946
- Purity≥98%
- MDL No.MFCD14584407
*For research and further manufacturing use only, not for direct human use.
Structure of 93340-09-1
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General Information
- CAS No. 93340-09-1
- Cat. No. CS-0134946
- Purity ≥98%
- MDL No. MFCD14584407
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₉NO₂
- Molecular Weight 175.18
- Synonym(s) Benzoic acid, 3-cyano-2-methyl-, methyl ester
- SMILES O=C(OC)C1=CC=CC(C#N)=C1C
Description
Methyl 3-cyano-2-methylbenzoate features a conjugated nitrile group flanked by a methyl substituent and ester functionality, enabling facile integration into heterocyclic syntheses. The electron-deficient aromatic ring supports nucleophilic substitution under mild conditions, while the ester moiety offers compatibility with cross-coupling protocols. This compound serves as a key scaffold in medicinal chemistry for constructing bioactive benzimidazole and quinoline derivatives.
Application
Methyl 3-cyano-2-methylbenzoate serves as a versatile synthetic building block for the construction of heterocyclic scaffolds and bioactive molecules. Its ortho-substituted benzoate core enables efficient functionalization via palladium-catalyzed cross-coupling, while the nitrile group facilitates nucleophilic addition and cyclization reactions. The methyl ester provides a stable handle for selective transformations, and the molecule exhibits good bench stability and ease of purification—making it well-suited for iterative synthesis in medicinal chemistry and process development workflows.
Synthesis
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Route1
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In-stock
99548-54-6 - ~68%
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In-stock
93340-09-1
References
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Inotek Pharmaceuticals Corporation Patent: US2007/49555 A1, 2007 ; Location in patent: Page/Page column 94 ;
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Route2
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In-stock
3843-99-0 - ~%
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In-stock
93340-09-1
References
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Ube Industries, Ltd. Patent: US5591752 A1, 1997 ; US 5591752 A
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Route3
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186581-53-3 -
In-stock
3843-99-0
- ~98%
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In-stock
93340-09-1
References
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Meyers, A. I.; Pansegrau, Paul D. Tetrahedron Letters, 1984 , vol. 25, # 28 p. 2941 - 2944
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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 : H302-H315-H319-H335
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Precautionary Statements : P261-P280-P302+P352
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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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