Lot numbers can be found on the outside label of a product:
Methyl 5-bromo-2-methyl-3-nitrobenzoate
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CAS No. 220514-28-3
- Cat. No. CS-M1279
- Purity≥96%
- MDL No.MFCD07781280
*For research and further manufacturing use only, not for direct human use.
Structure of 220514-28-3
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General Information
- CAS No. 220514-28-3
- Cat. No. CS-M1279
- Purity ≥96%
- MDL No. MFCD07781280
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₈BrNO₄
- Molecular Weight 274.07
- Synonym(s) 5-Bromo-2-methyl-3-nitrobenzoic Acid Methyl Ester
- SMILES O=C(C1=CC(Br)=CC([N+]([O-])=O)=C1C)OC
Description
Methyl 5-bromo-2-methyl-3-nitrobenzoate features a trifunctional aromatic core with strategically positioned bromo, methyl, and nitro groups. This electron-deficient scaffold enables direct coupling in cross-coupling reactions and serves as a key intermediate in the synthesis of bioactive heterocycles and functionalized pharmaceuticals.
Application
Methyl 5-bromo-2-methyl-3-nitrobenzoate serves as a versatile synthetic intermediate for functionalized aromatic systems. The molecule combines a bromo group for cross-coupling reactions, a nitro group amenable to reduction and subsequent substitution, and a methyl substituent that influences electronic effects and regioselectivity. Its bench-stable nature and compatibility with palladium-catalyzed transformations enable efficient access to substituted biaryls and heterocyclic scaffolds in medicinal chemistry and materials synthesis workflows.
Synthesis
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Route1
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In-stock
107650-20-4 -
74-88-4 - ~99%
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In-stock
220514-28-3
References
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Kuntz, Kevin Wayne; Campbell, John Emmerson; Seki, Masashi Patent: US2014/107122 A1, 2014 ; Location in patent: Paragraph 0159; 0160 ;
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Route2
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67-56-1
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In-stock
107650-20-4
- ~94%
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In-stock
220514-28-3
References
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CELGENE CORPORATION; TRAVERSE, John, F.; FEIGELSON, Gregg, Brian; RUCHELMAN, Alexander, L.; LIU, Jihong; LIU, Hongfeng; MA, Chengjun; LIU, Danyang; ZHANG, Steven Patent: WO2014/18866 A1, 2014 ; Location in patent: Paragraph 00181; 00183 ;
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Route3
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In-stock
1975-50-4 - ~%
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In-stock
220514-28-3
References
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WO2012/118812 A2, ; WO 2012/118812 A2 US2012/264734 A1, ; US 20120264734 A1
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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 69.44
- LogP 2.45232
- H_Acceptors 4
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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