Lot numbers can be found on the outside label of a product:
1-(4-Bromo-2-fluoro-6-hydroxyphenyl)ethanone
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CAS No. 1369594-41-1
- Cat. No. CS-0038297
- Purity≥98%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 1369594-41-1
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General Information
- CAS No. 1369594-41-1
- Cat. No. CS-0038297
- Purity ≥98%
- MDL No. None
- Storage RT, stored under nitrogen
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆BrFO₂
- Molecular Weight 233.03
- Synonym(s) 4-BroMo-2-fluoro-6-hydroxyacetophenone
- SMILES CC(=O)C1=C(C=C(C=C1O)Br)F
Description
This brominated phenolic ketone features a strategically positioned hydroxyl group enabling direct functionalization, while the fluorine and bromine substituents enhance electrophilic reactivity and metabolic stability. The acetyl moiety provides a handle for downstream derivatization in synthetic organic chemistry and medicinal chemistry applications.
Application
1-(4-Bromo-2-fluoro-6-hydroxyphenyl)ethanone serves as a versatile building block for the synthesis of bioactive heterocycles and pharmaceutical intermediates. The molecule combines a bromo, fluoro, and phenolic hydroxyl group in close proximity, enabling sequential functionalization via cross-coupling, electrophilic substitution, or directed ortho-metalation. Its bench-stable ketone functionality facilitates efficient derivatization, while the hydroxyl group offers direct access to ether or ester derivatives under standard conditions.
Synthesis
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Route1
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1260846-67-0 - ~88%
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In-stock
1369594-41-1
References
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MERCK SHARP and DOHME CORP.; KOZLOWSKI, Joseph, A; ROSENBLUM, Stuart, B; COBURN, Craig, A; SHANKAR, Bandarpalle, B; ANILKUMAR, G, Nair; CHEN, Lei; DWYER, Michael, P; JIANG, Yueheng; KEERTIKAR, Kartik, M; LAVEY, Brian, J; SELYUTIN, Oleg, B; TONG, Ling; WONG, Michael; YANG, De-Yi; YU, Wensheng; ZHOU, Guowei; WU, Hao; HU, Bin; ZHONG, Bin; SUN, Fei; JI, Tao; SHEN, Changmao Patent: WO2012/40923 A1, 2012 ; Location in patent: Page/Page column 104 ; WO 2012/040923 A1 Title/Abstract Full Text Show Details SCHERING CORPORATION; COBURN, Craig, A.; LAVEY, Brian, J.; DWYER, Michael, P.; KOZLOWSKI, Joseph, A.; ROSENBLUM, Stuart, B. Patent: WO2012/50848 A1, 2012 ; Location in patent: Page/Page column 104 ;
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Route2
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1260846-67-0
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141-78-6 - ~86%
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In-stock
1369594-41-1
References
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MERCK SHARP and DOHME CORP.; DWYER, Michael P; KEERTIKAR, Kartik M; COBURN, Craig A; WU, Hao; HU, Bin; ZHONG, Bin; ZHANG, Chengren; DAN, Zhigang Patent: WO2012/40924 A1, 2012 ; Location in patent: Example 17 ; WO 2012/040924 A1
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Route3
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In-stock
433939-27-6 - ~%
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In-stock
1369594-41-1
References
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MERCK SHARP and DOHME CORP.; KOZLOWSKI, Joseph, A; ROSENBLUM, Stuart, B; COBURN, Craig, A; SHANKAR, Bandarpalle, B; ANILKUMAR, G, Nair; CHEN, Lei; DWYER, Michael, P; JIANG, Yueheng; KEERTIKAR, Kartik, M; LAVEY, Brian, J; SELYUTIN, Oleg, B; TONG, Ling; WONG, Michael; YANG, De-Yi; YU, Wensheng; ZHOU, Guowei; WU, Hao; HU, Bin; ZHONG, Bin; SUN, Fei; JI, Tao; SHEN, Changmao Patent: WO2012/40923 A1, 2012 ; WO 2012/040923 A1 Title/Abstract Full Text Show Details SCHERING CORPORATION; COBURN, Craig, A.; LAVEY, Brian, J.; DWYER, Michael, P.; KOZLOWSKI, Joseph, A.; ROSENBLUM, Stuart, B. Patent: WO2012/50848 A1, 2012 ;
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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 2.4964
- H_Acceptors 2
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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