Lot numbers can be found on the outside label of a product:
3-Chloro-5-methylbenzoic acid
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CAS No. 56961-33-2
- Cat. No. CS-W003746
- Purity≥95%
- MDL No.MFCD11007823
*For research and further manufacturing use only, not for direct human use.
Structure of 56961-33-2
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General Information
- CAS No. 56961-33-2
- Cat. No. CS-W003746
- Purity ≥95%
- MDL No. MFCD11007823
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₇ClO₂
- Molecular Weight 170.59
- Synonym(s) 3-Chloro-5-Methyl benzoic acid
- SMILES Cc1cc(Cl)cc(c1)C(=O)O
Description
3-Chloro-5-methylbenzoic acid features a benzoic acid core substituted with a chlorine atom at the meta position and a methyl group at the para position relative to the carboxylate. This electron-withdrawing chlorine combined with the electron-donating methyl creates a balanced electronic profile, enhancing versatility in pharmaceutical synthesis. The compound exhibits good solubility in organic solvents and stability under standard bench conditions, facilitating its use in coupling reactions and as a building block for bioactive molecules.
Application
3-Chloro-5-methylbenzoic acid serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling the construction of substituted aromatic scaffolds via standard coupling reactions. Its ortho-directing carboxylic acid group and meta-substituted halogen/methyl functionalities provide predictable reactivity for amide formation, esterification, and transition-metal-catalyzed cross-couplings. Bench-stable and readily purified by recrystallization, it functions effectively in multi-step syntheses requiring functional group compatibility and regiocontrol.
Synthesis
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Route1
References
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US4563465 A1, ;
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Route2
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In-stock
189161-09-9 - ~95%
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In-stock
56961-33-2
References
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Liskey, Carl W.; Liao, Xuebin; Hartwig, John F. Journal of the American Chemical Society, 2010 , vol. 132, # 33 p. 11389 - 11391
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Route3
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860748-70-5 -
7697-37-2
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76-06-2
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In-stock
56961-33-2
References
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Chemische Berichte, , vol. 28, p. 2045
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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 37.3
- LogP 2.34662
- H_Acceptors 1
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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