Lot numbers can be found on the outside label of a product:
2,5-Dimethylbenzonitrile
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CAS No. 13730-09-1
- Cat. No. CS-0153348
- Purity≥98%
- MDL No.MFCD00001793
*For research and further manufacturing use only, not for direct human use.
Structure of 13730-09-1
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General Information
- CAS No. 13730-09-1
- Cat. No. CS-0153348
- Purity ≥98%
- MDL No. MFCD00001793
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉N
- Molecular Weight None
- Synonym(s) 2,5-dimethyl-benzonitril
- SMILES CC1=CC(=C(C)C=C1)C#N
Description
2,5-Dimethylbenzonitrile features a nitrile group flanked by two methyl substituents at the 2 and 5 positions of the benzene ring, imparting enhanced electron-withdrawing character and steric protection. This configuration enhances stability under standard conditions and facilitates selective functionalization in synthetic transformations. The molecule serves as a robust scaffold for building complex aromatic systems in medicinal chemistry and materials science applications.
Application
2,5-Dimethylbenzonitrile serves as a versatile building block in synthetic organic chemistry, offering enhanced stability and defined regiochemistry for electrophilic substitution and transition-metal-catalyzed coupling reactions. Its nitrile group enables selective transformations such as hydrolysis to carboxylic acids or reduction to primary amines, while the methyl substituents provide steric and electronic modulation. The compound exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for use in medicinal chemistry lead optimization and process development workflows.
Synthesis
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Route1
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In-stock
553-94-6 -
68-12-2 - ~81%
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In-stock
13730-09-1
References
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Ishii, Genki; Moriyama, Katsuhiko; Togo, Hideo Tetrahedron Letters, 2011 , vol. 52, # 18 p. 2404 - 2406
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Route2
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In-stock
553-94-6
- ~81%
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In-stock
13730-09-1
References
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Ishii, Genki; Harigae, Ryo; Moriyama, Katsuhiko; Togo, Hideo Tetrahedron, 2013 , vol. 69, # 5 p. 1462 - 1469
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Route3
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In-stock
553-94-6
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143-33-9
- ~%
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In-stock
13730-09-1
References
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WO2004/13094 A2, ; Page 52 ;
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Safety Information
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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-H332-H335
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Precautionary Statements : P233-P261-P264-P280
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Quality Control
Computational Chemistry Data
- TPSA 23.79
- LogP 2.17512
- H_Acceptors 1
- H_Donors 0
- Rotatable_Bonds 0
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