Lot numbers can be found on the outside label of a product:
4-Methyl-3-nitrobenzonitrile
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CAS No. 939-79-7
- Cat. No. CS-W002158
- Purity≥95%
- MDL No.MFCD00031482
*For research and further manufacturing use only, not for direct human use.
Structure of 939-79-7
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General Information
- CAS No. 939-79-7
- Cat. No. CS-W002158
- Purity ≥95%
- MDL No. MFCD00031482
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆N₂O₂
- Molecular Weight 162.15
- Synonym(s) 4-Methyl-3-nitro-benzonitrile
- SMILES N#Cc1ccc(c(c1)[N+](=O)[O-])C
Description
4-Methyl-3-nitrobenzonitrile features a trifunctional aromatic core bearing methyl, nitro, and cyano groups in a rigid ortho-para relationship. This electron-deficient scaffold integrates readily into cross-coupling reactions and serves as a key building block for functionalized heterocycles and advanced pharmaceutical intermediates.
Application
4-Methyl-3-nitrobenzonitrile serves as a versatile building block in synthetic organic chemistry, enabling the construction of substituted heterocycles and functionalized aromatic systems. Its complementary nitro and cyano groups facilitate sequential transformations, including reduction, coupling, and cyclization reactions. The methyl substituent enhances solubility and provides a handle for further derivatization. This compound exhibits good bench stability and is compatible with standard purification techniques, making it well-suited for iterative synthesis workflows in medicinal chemistry and process development.
Synthesis
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Route1
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104-85-8 - ~96%
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In-stock
939-79-7
References
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Allison, Brett D.; Hack, Michael D.; Phuong, Victor K.; Rabinowitz, Michael H.; Rosen, Mark D. Patent: US2005/38032 A1, 2005 ; Location in patent: Page/Page column 29 ; US 20050038032 A1
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Route2
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In-stock
31680-07-6 - ~90%
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In-stock
939-79-7
References
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Patil, Dinanath D.; Wadhava, Gurumeet C.; Deshmukh, Arun K. Asian Journal of Chemistry, 2012 , vol. 24, # 3 p. 1401 - 1402
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Route3
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89-59-8
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151-50-8
- ~42%
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In-stock
939-79-7
References
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Sundermeier, Mark; Zapf, Alexander; Mutyala, Sateesh; Baumann, Wolfgang; Sans, Juergen; Weiss, Stefan; Beller, Matthias Chemistry - A European Journal, 2003 , vol. 9, # 8 p. 1828 - 1836
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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 : H315-H319-H335
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Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 66.93
- LogP 1.7749
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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