Lot numbers can be found on the outside label of a product:
3-Hydroxy-4-methoxybenzonitrile
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CAS No. 52805-46-6
- Cat. No. CS-W002933
- Purity≥98%
- MDL No.MFCD02258854
*For research and further manufacturing use only, not for direct human use.
Structure of 52805-46-6
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General Information
- CAS No. 52805-46-6
- Cat. No. CS-W002933
- Purity ≥98%
- MDL No. MFCD02258854
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₇NO₂
- Molecular Weight None
- Synonym(s) 2-Methoxy-5-cyanophenol
- SMILES OC1=C(OC)C=CC(C#N)=C1
Description
3-Hydroxy-4-methoxybenzonitrile features a strategically positioned hydroxyl group and methoxy substituent that enhance solubility and modulate electronic properties. This electron-rich scaffold supports efficient coupling reactions and serves as a key intermediate in the synthesis of bioactive heterocycles and functionalized aromatic systems under standard conditions.
Application
3-Hydroxy-4-methoxybenzonitrile serves as a versatile building block in medicinal chemistry, enabling direct functionalization at the phenolic OH and methoxy groups. Its nitrile functionality facilitates downstream transformations such as amidation or reduction, while the ortho-hydroxyl group supports regioselective derivatization. The compound exhibits good bench stability and is compatible with standard purification methods, making it suitable for use in multi-step synthesis of heterocyclic scaffolds and bioactive molecules.
Synthesis
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Route1
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In-stock
621-59-0 - ~95%
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In-stock
52805-46-6
References
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BOEHRINGER INGELHEIM INTERNATIONAL GMBH Patent: US2012/28939 A1, 2012 ; Location in patent: Page/Page column 18 ;
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Route2
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In-stock
621-59-0
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141-53-7 - ~91%
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In-stock
52805-46-6
References
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ASTRAZENECA AB; ASTRAZENECA UK LIMITED Patent: WO2004/24703 A1, 2004 ; Location in patent: Page 14 ; WO 2004/024703 A1
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References
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Hwu, Jih Ru; Hsu, Chia Hao; Wong, Fong Fuh; Chung, Chung-Sun; Hakimelahi, Gholam H. Synthesis, 1998 , # 3 p. 329 - 332
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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-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 53.25
- LogP 1.27248
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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