Lot numbers can be found on the outside label of a product:
5-Bromo-2-fluorobenzoic acid methyl ester
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CAS No. 57381-59-6
- Cat. No. CS-W009242
- Purity≥95%
- MDL No.MFCD06203710
*For research and further manufacturing use only, not for direct human use.
Structure of 57381-59-6
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General Information
- CAS No. 57381-59-6
- Cat. No. CS-W009242
- Purity ≥95%
- MDL No. MFCD06203710
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆BrFO₂
- Molecular Weight 233.04
- Synonym(s) Methyl 5-bromo-2-fluorobenzoate; Benzoic acid, 5-bromo-2-fluoro-, methyl ester
- SMILES O=C(OC)C1=CC(Br)=CC=C1F
Description
This methyl ester derivative features a bromine atom at the 5-position and a fluorine substituent at the 2-position of the benzoic acid core, delivering enhanced electronic effects and metabolic stability. The ester functionality enables straightforward derivatization in synthetic sequences.
Application
5-Bromo-2-fluorobenzoic acid methyl ester serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its orthogonal halogen reactivity. The bromo and fluoro substituents provide complementary handles for sequential functionalization, while the methyl ester facilitates direct use or selective hydrolysis. Bench-stable and readily purified by column chromatography, it functions reliably in standard coupling protocols and heterocycle construction workflows.
Synthesis
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Route1
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In-stock
146328-85-0 - ~78%
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In-stock
57381-59-6
References
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Meiji Seika Kaisha, Ltd. Patent: EP1229024 A1, 2002 ;
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Route2
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In-stock
146328-85-0
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18107-18-1 - ~85%
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In-stock
57381-59-6
References
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SCHERING CORPORATION; KOZLOWSKI, Joseph, A.; YU, Wensheng; WONG, Michael, K.C.; KIM, Seong-Heon; TONG, Ling; LAVEY, Brian, J.; SHANKAR, Bandarpalle, B.; YANG, De-Yi; FELTZ, Robert; KOSINSKI, Aneta, Maria; ZHOU, Guowei; RIZVI, Razia, K.; DAI, Chaoyang; FIRE, Luke; GIRIJAVALLABHAN, Vinay, M.; LI, Dansu; POPOVICI-MULLER, Janeta; RICHARD, Judson, E.; ROSNER, Kristin, E.; SIDDIQUI, M., Arshad; YANG, Liping Patent: WO2010/54279 A1, 2010 ; Location in patent: Page/Page column 109 ; WO 2010/054279 A1
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Route3
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67-56-1
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In-stock
146328-85-0
- ~93%
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In-stock
57381-59-6
References
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ELI LILLY AND COMPANY Patent: WO2005/94822 A1, 2005 ; Location in patent: Page/Page column 44-45 ; WO 2005/094822 A1
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS06
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Signal Word : Danger
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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 : H301
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Precautionary Statements : P264-P270-P301+P310-P330-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 26.3
- LogP 2.3748
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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