Lot numbers can be found on the outside label of a product:
2-Bromo-4-cyanotoluene
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CAS No. 42872-74-2
- Cat. No. CS-W003347
- Purity≥97%
- MDL No.MFCD06797818
*For research and further manufacturing use only, not for direct human use.
Structure of 42872-74-2
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General Information
- CAS No. 42872-74-2
- Cat. No. CS-W003347
- Purity ≥97%
- MDL No. MFCD06797818
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆BrN
- Molecular Weight 196.04
- Synonym(s) benzonitrile, 3-bromo-4-methyl-; 2-Bromo-4-cyanotoluene
- SMILES N#Cc1ccc(c(c1)Br)C
Description
2-Bromo-4-cyanotoluene features a para-oriented cyano group flanking a bromine substituent on a toluene scaffold, delivering a uniquely positioned dual functional handle. This electron-deficient aryl halide integrates seamlessly into cross-coupling reactions, enabling efficient access to complex heterocyclic architectures and functionalized aromatic systems under standard conditions.
Application
2-Bromo-4-cyanotoluene serves as a versatile building block in cross-coupling chemistry, enabling efficient access to substituted biaryls and heterocycles via Pd-catalyzed reactions. Its bromo group facilitates reliable Suzuki, Stille, and Negishi couplings, while the nitrile function offers orthogonal reactivity for downstream transformations. The molecule exhibits excellent bench stability and is compatible with standard purification protocols, making it well-suited for iterative synthesis in medicinal chemistry and materials development.
Synthesis
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Route1
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104-85-8 - ~97%
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In-stock
42872-74-2
References
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Cheprakov, A. V.; Makhon'kov, D. I.; Rodkin, M. A.; Beletskaya, I. P. Journal of Organic Chemistry USSR (English Translation), 1988 , vol. 24, # 2 p. 217 - 223 Zhurnal Organicheskoi Khimii, 1988 , vol. 24, # 2 p. 248 - 255
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Route2
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In-stock
183723-09-3 - ~65%
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In-stock
42872-74-2
References
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Angell, Richard M.; Angell, Tony D.; Bamborough, Paul; Brown, David; Brown, Murray; Buckton, Jacky B.; Cockerill, Stuart G.; Edwards, Chris D.; Jones, Katherine L.; Longstaff, Tim; Smee, Penny A.; Smith, Kathryn J.; Somers, Don O.; Walker, Ann L.; Willson, Malcolm Bioorganic and Medicinal Chemistry Letters, 2008 , vol. 18, # 1 p. 324 - 328
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Route3
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In-stock
7697-26-9 - ~%
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In-stock
42872-74-2
References
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Zhang, Yong-Kang; Plattner, Jacob J.; Freund, Yvonne R.; Easom, Eric E.; Zhou, Yasheen; Gut, Jiri; Rosenthal, Philip J.; Waterson, David; Gamo, Francisco-Javier; Angulo-Barturen, Inigo; Ge, Min; Li, Zhiya; Li, Lingchao; Jian, Yong; Cui, Han; Wang, Hailong; Yang, Jian Bioorganic and Medicinal Chemistry Letters, 2011 , vol. 21, # 2 p. 644 - 651
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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 23.79
- LogP 2.6292
- H_Acceptors 1
- H_Donors 0
- Rotatable_Bonds 0
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Key Words
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