Lot numbers can be found on the outside label of a product:
Methyl 3-bromo-5-iodobenzoate
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CAS No. 188813-07-2
- Cat. No. CS-0044963
- Purity≥97%
- MDL No.MFCD00673016
*For research and further manufacturing use only, not for direct human use.
Structure of 188813-07-2
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General Information
- CAS No. 188813-07-2
- Cat. No. CS-0044963
- Purity ≥97%
- MDL No. MFCD00673016
- Storage RT, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆BrIO₂
- Molecular Weight 340.94
- Synonym(s) benzoic acid, 3-bromo-5-iodo-, methyl ester
- SMILES O=C(OC)C1=CC(I)=CC(Br)=C1
Description
Methyl 3-bromo-5-iodobenzoate features a dual halogenated aromatic core, enabling sequential cross-coupling reactions in synthetic organic chemistry. The bromo and iodo substituents occupy meta and para positions relative to the ester group, offering orthogonal reactivity for modular assembly of complex arenes under palladium catalysis. This bench-stable derivative facilitates efficient diversification in medicinal chemistry and materials science applications.
Application
Methyl 3-bromo-5-iodobenzoate serves as a versatile dihalogenated aromatic building block for palladium-catalyzed cross-coupling reactions. The ortho-bromo and meta-iodo substituents enable sequential functionalization via Suzuki, Stille, or Negishi coupling protocols. Its bench-stable crystalline form facilitates handling and purification, while the ester group offers compatibility with standard synthetic transformations. This compound functions as a key intermediate in the construction of complex heterocycles and bioactive scaffolds.
Synthesis
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Route1
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In-stock
188815-32-9 -
74-88-4 - ~97%
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In-stock
188813-07-2
References
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BIOLIPOX AB; NILSSON, Peter; PELCMAN, Benjamin; KATKEVICS, Martins Patent: WO2010/103297 A2, 2010 ; Location in patent: Page/Page column 71 ;
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Route2
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67-56-1
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In-stock
188815-32-9
- ~97%
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In-stock
188813-07-2
References
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GLAXO GROUP LIMITED Patent: WO2004/111022 A1, 2004 ; Location in patent: Page/Page column 18 ; WO 2004/111022 A1
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Route3
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In-stock
188815-32-9
- ~94%
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In-stock
188813-07-2
References
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Wagenen, Bradford Van; Stormann, Thomas M.; Moe, Scott T.; Sheehan, Susan M.; McLeod, Donald A.; Smith, Daryl L.; Isaac, Methvin Benjamin; Slassi, Abdelmalik Patent: US2003/55085 A1, 2003 ; US 20030055085 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 26.3
- LogP 2.8403
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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