Lot numbers can be found on the outside label of a product:
4-Bromo-2-ethylbenzoic acid
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CAS No. 644984-78-1
- Cat. No. CS-0194762
- Purity≥98%
- MDL No.MFCD18410376
*For research and further manufacturing use only, not for direct human use.
Structure of 644984-78-1
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General Information
- CAS No. 644984-78-1
- Cat. No. CS-0194762
- Purity ≥98%
- MDL No. MFCD18410376
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉BrO₂
- Molecular Weight 229.07
- Synonym(s) Benzoic acid, 4-bromo-2-ethyl- (9CI)
- SMILES CCC1=CC(=CC=C1C(=O)O)Br
Description
4-Bromo-2-ethylbenzoic acid features a bromine atom at the para position and an ethyl group at the ortho position relative to the carboxylic acid, creating a sterically influenced, electron-deficient aromatic scaffold. This configuration enhances its utility in coupling reactions and as a building block for bioactive molecules. The compound exhibits bench-stable handling properties under standard conditions.
Application
4-Bromo-2-ethylbenzoic acid serves as a versatile building block for the synthesis of bioactive heterocycles and pharmaceutical intermediates. The ortho-ethyl and para-bromo substituents enable sequential functionalization via palladium-catalyzed cross-coupling and directed ortho-metalation. Its carboxylic acid group facilitates direct derivatization or salt formation, enhancing solubility and purification efficiency in synthetic workflows. Bench-stable and compatible with standard reaction conditions, it functions reliably in multistep medicinal chemistry campaigns.
Synthesis
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Route1
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In-stock
68837-59-2 -
74-88-4 - ~67%
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In-stock
644984-78-1
References
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QUANTICEL PHARMACEUTICALS, INC; NIE, Zhe; STAFFORD, Jeffrey, Alan; VEAL, James, Marvin; WALLACE, Michael, Brennan Patent: WO2014/89364 A1, 2014 ; Location in patent: Paragraph 00896; 00897 ;
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Route2
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925-90-6
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In-stock
112704-79-7 - ~28%
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In-stock
644984-78-1
References
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Hammond, Marlys; Washburn, David G.; Hoang, Tram H.; Manns, Sharada; Frazee, James S.; Nakamura, Hiroko; Patterson, Jaclyn R.; Trizna, Walter; Wu, Charlene; Azzarano, Leonard M.; Nagilla, Rakesh; Nord, Melanie; Trejo, Rebecca; Head, Martha S.; Zhao, Baoguang; Smallwood, Angela M.; Hightower, Kendra; Laping, Nicholas J.; Schnackenberg, Christine G.; Thompson, Scott K. Bioorganic and Medicinal Chemistry Letters, 2009 , vol. 19, # 15 p. 4441 - 4445
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Route3
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In-stock
112704-79-7
- ~%
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In-stock
644984-78-1
References
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Dow AgroSciences LLC; Lo, William C.; Hunter, James E.; Watson, Gerald B.; Patny, Akshay; Iyer, Pravin S.; Boruwa, Joshodeep Patent: US2014/171308 A1, 2014 ; Location in patent: Page/Page column ;
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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-H312-H332
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P363-P501
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Quality Control
Computational Chemistry Data
- TPSA 37.3
- LogP 2.7097
- H_Acceptors 1
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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