Lot numbers can be found on the outside label of a product:
2-(Difluoromethyl)benzoic acid
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CAS No. 799814-32-7
- Cat. No. CS-W000090
- Purity≥97%
- MDL No.MFCD16140191
*For research and further manufacturing use only, not for direct human use.
Structure of 799814-32-7
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General Information
- CAS No. 799814-32-7
- Cat. No. CS-W000090
- Purity ≥97%
- MDL No. MFCD16140191
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆F₂O₂
- Molecular Weight 172.13
- Synonym(s) 2-difluoroMethylbenzoic acid
- SMILES OC(=O)c1ccccc1C(F)F
Description
2-(Difluoromethyl)benzoic acid features a difluoromethyl group ortho to the carboxylic acid, imparting enhanced metabolic stability and modulated lipophilicity. This electronic and steric profile improves membrane permeability while resisting oxidative degradation. The compound serves as a key building block in medicinal chemistry for bioactive molecule design.
Application
2-(Difluoromethyl)benzoic acid serves as a valuable building block in medicinal chemistry, enabling the incorporation of a difluoromethyl group—a metabolically stable bioisostere of aldehyde and hydroxymethyl functionalities—into diverse molecular architectures. Its carboxylic acid functionality facilitates direct derivatization or coupling reactions, while the ortho-difluoromethyl substituent imparts enhanced lipophilicity and metabolic resistance. The compound exhibits good bench stability and is compatible with standard synthetic workflows, making it well-suited for the development of functionalized heterocycles and API intermediates.
Synthesis
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Route1
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1018678-48-2 - ~94%
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In-stock
799814-32-7
References
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SIRTRIS PHARMACEUTICALS, INC.; CASAUBON, Rebecca, L.; NARAYAN, Radha; OALMANN, Christopher; VU, Chi, B. Patent: WO2013/59587 A1, 2013 ; Location in patent: Page/Page column 190; 191 ;
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Route2
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118-90-1 - ~86%
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In-stock
799814-32-7
References
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Xu, Peng; Guo, Shuo; Wang, Liyan; Tang, Pingping Angewandte Chemie - International Edition, 2014 , vol. 53, # 23 p. 5955 - 5958 Angew. Chem., 2014 , vol. 126, # 23 p. 6065 - 6068,4
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Route3
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In-stock
799814-30-5 - ~59%
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In-stock
799814-32-7
References
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BAYER CROPSCIENCE AKTIENGESELLSCHAFT Patent: WO2004/103953 A1, 2004 ; Location in patent: Page/Page column 51 ;
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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 2.3224
- H_Acceptors 1
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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