Lot numbers can be found on the outside label of a product:
3-Chloro-4-nitrobenzoic acid
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CAS No. 39608-47-4
- Cat. No. CS-W021900
- Purity≥97%
- MDL No.MFCD01632172
*For research and further manufacturing use only, not for direct human use.
Structure of 39608-47-4
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General Information
- CAS No. 39608-47-4
- Cat. No. CS-W021900
- Purity ≥97%
- MDL No. MFCD01632172
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₄ClNO₄
- Molecular Weight 201.56
- Synonym(s) None
- SMILES ClC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]
Description
3-Chloro-4-nitrobenzoic acid features a conjugated system enhanced by electron-withdrawing chlorine and nitro groups, enabling efficient coupling in heterocyclic synthesis. This bench-stable carboxylic acid integrates readily into pharmaceutical intermediates and functional materials, offering predictable reactivity under standard conditions.
Application
3-Chloro-4-nitrobenzoic acid serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient functionalization via palladium-catalyzed cross-coupling reactions. Its ortho-chloro and para-nitro substituents provide orthogonal reactivity for sequential transformations, while the carboxylic acid group facilitates direct amidation or esterification. The compound exhibits good bench stability and is amenable to purification by recrystallization, supporting scalable synthesis workflows.
Synthesis
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Route1
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In-stock
38939-88-7 - ~84%
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In-stock
39608-47-4
References
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Arora, Nidhi; Chen, Shaoqing; Hermann, Johannes Cornelius; Kuglstatter, Adreas; Labadie, Sharada Shenvi; Lin, Clara Jeou Jen; Lucas, Matthew C.; Moore, Amy Geraldine; Papp, Eva; Talamas, Francisco Xavier; Wanner, Jutta; Zhai, Yansheng Patent: US2012/15962 A1, 2012 ; Location in patent: Page/Page column 83 ; US 20120015962 A1
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Route2
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108-41-8 - ~40%
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In-stock
39608-47-4
References
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Navarrete-Vazquez, Gabriel; Yepez, Lilian; Hernandez-Campos, Alicia; Tapia, Amparo; Hernandez-Luis, Francisco; Cedillo, Roberto; Gonzalez, Jose; Martinez-Fernandez, Antonio; Martinez-Grueiro, Mercedes; Castillo, Rafael Bioorganic and Medicinal Chemistry, 2003 , vol. 11, # 21 p. 4615 - 4622
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Route3
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In-stock
34662-29-8 - ~%
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In-stock
39608-47-4
References
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Rachid, Zakaria; Katsoulas, Athanasia; Williams, Christopher; Larroque, Anne-Laure; McNamee, James; Jean-Claude, Bertrand J. Bioorganic and Medicinal Chemistry Letters, 2007 , vol. 17, # 15 p. 4248 - 4253
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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 80.44
- LogP 1.9464
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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