Lot numbers can be found on the outside label of a product:
Methyl 2-bromo-4-methylbenzoate
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CAS No. 87808-49-9
- Cat. No. CS-W005363
- Purity≥98%
- MDL No.MFCD03840737
*For research and further manufacturing use only, not for direct human use.
Structure of 87808-49-9
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General Information
- CAS No. 87808-49-9
- Cat. No. CS-W005363
- Purity ≥98%
- MDL No. MFCD03840737
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉BrO₂
- Molecular Weight 229.07
- Synonym(s) Methyl2-Bromo-4-Methylbenzoat
- SMILES BrC1=C(C(=O)OC)C=CC(=C1)C
Description
Methyl 2-bromo-4-methylbenzoate features a bromine atom at the ortho position relative to the ester group, enhancing electrophilic reactivity. The para-methyl substituent provides steric and electronic modulation, improving stability under standard conditions. This aryl halide integrates readily into cross-coupling reactions, enabling efficient construction of complex biaryl architectures in synthetic workflows.
Application
Methyl 2-bromo-4-methylbenzoate serves as a versatile building block in synthetic organic chemistry, enabling palladium-catalyzed cross-coupling reactions due to its well-defined aryl bromide functionality. The methyl ester group provides compatibility with standard hydrolysis and derivatization protocols, while the ortho-bromo and para-methyl substituents offer predictable regiochemical control. This compound exhibits excellent bench stability and facilitates efficient incorporation into complex molecular architectures, including heterocyclic systems and pharmaceutical intermediates.
Synthesis
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Route1
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67-56-1 -
In-stock
7697-27-0 - ~98%
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In-stock
87808-49-9
References
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3-V BIOSCIENCES, INC.; OSLOB, Johan D.; MCDOWELL, Robert S.; JOHNSON, Russell; YANG, Hanbiao; EVANCHIK, Marc; ZAHARIA, Cristiana A.; CAI, Haiying; HU, Lily W. Patent: WO2014/8197 A1, 2014 ; Location in patent: Page/Page column 163 ;
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Route2
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In-stock
7697-27-0
- ~95%
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In-stock
87808-49-9
References
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Anacor Pharmaceuticals, Inc.; Eli Lilly and Company; AKAMA, Tsutomu; Balko, Terry William; Defauw, Jean Marie; Plattner, Jacob J.; White, William Hunter; Winkle, Joseph Raymond; Zhang, Yong-Kang; Zhou, Yasheen Patent: US2013/131017 A1, 2013 ; Location in patent: Paragraph 0404 ;
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Route3
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18107-18-1
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In-stock
7697-27-0
- ~99%
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In-stock
87808-49-9
References
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Dydio, Pawel; Reek, Joost N. H. Angewandte Chemie - International Edition, 2013 , vol. 52, # 14 p. 3878 - 3882 Angew. Chem., 2013 , vol. 125, # 14 p. 4132
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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 : H315-H319-H335
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Precautionary Statements : P260-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 26.3
- LogP 2.54412
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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