Lot numbers can be found on the outside label of a product:
Benzoic acid, 4-chloro-3-cyano-
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CAS No. 117738-76-8
- Cat. No. CS-0030476
- Purity≥97%
- MDL No.MFCD09999808
*For research and further manufacturing use only, not for direct human use.
Structure of 117738-76-8
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General Information
- CAS No. 117738-76-8
- Cat. No. CS-0030476
- Purity ≥97%
- MDL No. MFCD09999808
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₄ClNO₂
- Molecular Weight 181.58
- Synonym(s) 3-cyano-4-chlorobenzoic acid
- SMILES O=C(O)C1=CC=C(Cl)C(C#N)=C1
Description
4-Chloro-3-cyanobenzoic acid features a conjugated triad of electron-withdrawing groups—cyano, chloro, and carboxylic acid—positioned ortho to one another on the benzene ring. This arrangement enhances electrophilicity at the aromatic core, enabling efficient coupling in cross-coupling reactions and serving as a key building block for functionalized heterocycles. The molecule exhibits excellent stability under standard bench conditions and demonstrates favorable solubility in polar aprotic solvents.
Application
4-Chloro-3-cyanobenzoic acid serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient access to substituted heterocycles via cyclization or coupling reactions. Its orthogonal functional groups—carboxylic acid, chloro, and nitrile—facilitate diverse transformations including amide formation, Suzuki-Miyaura coupling, and nucleophilic aromatic substitution. The compound exhibits good bench stability and is readily purified by recrystallization, supporting scalable synthesis workflows.
Synthesis
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Route1
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In-stock
2840-28-0 - ~80%
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In-stock
117738-76-8
References
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Abbott Laboratories Patent: US5597823 A1, 1997 ; US 5597823 A
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Route2
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544-92-3 -
151-50-8
- ~18%
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In-stock
117738-76-8
References
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Nippon Chemiphar Co., Ltd. Patent: EP1757610 A1, 2007 ; Location in patent: Page/Page column 18 ; EP 1757610 A1
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Route3
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In-stock
2840-28-0
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151-50-8
- ~79%
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In-stock
117738-76-8
References
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Meyer, Michael D.; Altenbach, Robert J.; Basha, Fatima Z.; Carroll, William A.; Condon, Stephen; Elmore, Steven W.; Kerwin Jr., James F.; Sippy, Kevin B.; Tietje, Karin; Wendt, Michael D.; Hancock, Arthur A.; Brune, Michael E.; Buckner, Steven A.; Drizin, Irene Journal of Medicinal Chemistry, 2000 , vol. 43, # 8 p. 1586 - 1603
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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 61.09
- LogP 1.90988
- H_Acceptors 2
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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