Lot numbers can be found on the outside label of a product:
3-Fluoro-4-methylphenol
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CAS No. 452-78-8
- Cat. No. CS-W016564
- Purity≥96%
- MDL No.MFCD00143164
*For research and further manufacturing use only, not for direct human use.
Structure of 452-78-8
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General Information
- CAS No. 452-78-8
- Cat. No. CS-W016564
- Purity ≥96%
- MDL No. MFCD00143164
- Storage -20°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₇FO
- Molecular Weight 126.13
- Synonym(s) Phenol, 3-fluoro-4-methyl; 3-Fluoro-4-methylphenol
- SMILES FC1=C(C=CC(=C1)O)C
Description
3-Fluoro-4-methylphenol features a fluorine atom ortho to a phenolic hydroxyl group and a methyl substituent at the para position, creating a uniquely activated aromatic system. This combination enhances electrophilic substitution reactivity while maintaining stability under standard bench conditions. The molecule integrates readily into complex synthetic scaffolds requiring directed functionalization or serves as a building block in agrochemical and pharmaceutical development.
Application
3-Fluoro-4-methylphenol serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling direct functionalization at the aromatic ring due to its orthogonal reactivity profile. The fluorine and methyl groups provide favorable electronic and steric modulation, enhancing metabolic stability and binding affinity in target molecules. Its bench-stable nature and compatibility with standard coupling reactions facilitate efficient incorporation into complex scaffolds.
Synthesis
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Route1
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In-stock
452-77-7 - ~44%
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In-stock
452-78-8
References
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JEIL PHARMACEUTICAL CO., LTD. Patent: WO2007/8037 A1, 2007 ; Location in patent: Page/Page column 34-35 ;
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Route2
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In-stock
405-06-1 - ~0%
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331746-01-1 -
In-stock
452-78-8
References
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Bristol-Myers Squibb Company Patent: US6414002 B1, 2002 ;
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Route3
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In-stock
1427-07-2 - ~%
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In-stock
452-78-8
References
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Brown et al. Journal of the Chemical Society, 1949 , p. Spl. 113
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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 20.23
- LogP 1.83972
- H_Acceptors 1
- H_Donors 1
- Rotatable_Bonds 0
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Key Words
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