Lot numbers can be found on the outside label of a product:
Methyl 4-cyano-3-hydroxybenzoate
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CAS No. 6520-87-2
- Cat. No. CS-0136184
- Purity≥96%
- MDL No.MFCD09836734
*For research and further manufacturing use only, not for direct human use.
Structure of 6520-87-2
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General Information
- CAS No. 6520-87-2
- Cat. No. CS-0136184
- Purity ≥96%
- MDL No. MFCD09836734
- Storage 4°C, stored under nitrogen
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₇NO₃
- Molecular Weight 177.16
- Synonym(s) Benzoic acid, 4-cyano-3-hydroxy-, methyl ester
- SMILES O=C(OC)C1=CC=C(C#N)C(O)=C1
Description
Methyl 4-cyano-3-hydroxybenzoate features a strategically positioned cyano group and hydroxyl moiety on a methyl benzoate scaffold, enabling direct integration into synthetic routes requiring dual functional handles. The electron-withdrawing nitrile enhances reactivity at the aromatic ring, while the phenolic OH supports hydrogen bonding and derivatization. This compound serves as a key intermediate in pharmaceutical and agrochemical synthesis, offering robust stability under standard conditions.
Application
Methyl 4-cyano-3-hydroxybenzoate serves as a versatile building block in medicinal chemistry and synthetic organic research. The molecule combines a phenolic hydroxyl group, a nitrile function, and an ester moiety—each offering orthogonal reactivity for selective derivatization. It facilitates efficient access to substituted benzimidazoles, heterocycles, and bioactive scaffolds via standard coupling, cyclization, and reduction protocols. Bench-stable and readily purified by recrystallization, it supports scalable synthesis workflows.
Synthesis
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Route1
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557-21-1 -
In-stock
157942-12-6 - ~81%
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In-stock
6520-87-2
References
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MacTough, Suzanne C.; Desolms, S. Jane; Shaw, Anthony W.; Abrams, Marc T.; Ciccarone, Terrence M.; Davide, Joseph P.; Hamilton, Kelly A.; Hutchinson, John H.; Koblan, Kenneth S.; Kohl, Nancy E.; Lobell, Robert B.; Robinson, Ronald G.; Graham, Samuel L. Bioorganic and Medicinal Chemistry Letters, 2001 , vol. 11, # 10 p. 1257 - 1260
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Route2
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In-stock
157942-12-6
- ~%
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In-stock
6520-87-2
References
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Merck and Co., Inc. Patent: US6387903 B1, 2002 ; US 6387903 B1
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Route3
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In-stock
24589-98-8 - ~%
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In-stock
6520-87-2
References
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Tanabe Seiyaku Co., Ltd. Patent: EP1489078 A1, 2004 ; Location in patent: Page 195-196 ; EP 1489078 A1
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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-H312-H332
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P501
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Quality Control
Computational Chemistry Data
- TPSA 70.32
- LogP 1.05048
- H_Acceptors 4
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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