Lot numbers can be found on the outside label of a product:
2-(2,3-Dimethoxyphenyl)acetonitrile
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CAS No. 4468-57-9
- Cat. No. CS-0199427
- Purity≥98%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 4468-57-9
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General Information
- CAS No. 4468-57-9
- Cat. No. CS-0199427
- Purity ≥98%
- MDL No. None
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₁₁NO₂
- Molecular Weight 177.20
- Synonym(s) 2,3-Dimethoxyphenylacetonitrile
- SMILES COC1=CC=CC(=C1OC)CC#N
Description
2-(2,3-Dimethoxyphenyl)acetonitrile features a benzene ring bearing two methoxy groups in the ortho and meta positions relative to the acetonitrile-bearing side chain. This electron-rich aryl moiety enhances reactivity in transition metal-catalyzed coupling reactions. The nitrile group provides a handle for nucleophilic transformations and serves as a precursor to carboxylic acid derivatives. The compound exhibits good stability under standard bench conditions and demonstrates favorable solubility in common organic solvents, facilitating use in synthetic workflows.
Application
2-(2,3-Dimethoxyphenyl)acetonitrile serves as a versatile building block in medicinal chemistry, enabling efficient access to bioactive heterocycles via cyclization reactions. Its benzylic nitrile functionality exhibits robust stability and compatibility with diverse reaction conditions, facilitating downstream transformations such as hydrolysis to carboxylic acids or reduction to primary amines. The ortho-dimethoxy substitution pattern enhances solubility and provides predictable regiochemical control in electrophilic aromatic substitution and transition-metal-catalyzed coupling processes.
Synthesis
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Route1
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In-stock
86-51-1 - ~%
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In-stock
4468-57-9
References
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Detterbeck, Richard; Hesse, Manfred Helvetica Chimica Acta, 2003 , vol. 86, # 2 p. 343 - 360
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Route2
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In-stock
5653-67-8 - ~%
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In-stock
4468-57-9
References
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Detterbeck, Richard; Hesse, Manfred Helvetica Chimica Acta, 2003 , vol. 86, # 2 p. 343 - 360
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Route3
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151-50-8 -
3893-01-4
- ~98%
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In-stock
4468-57-9
References
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Detterbeck, Richard; Hesse, Manfred Helvetica Chimica Acta, 2003 , vol. 86, # 2 p. 343 - 360
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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-P330-P362+P364-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 42.25
- LogP 1.76988
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 3
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Key Words
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