Lot numbers can be found on the outside label of a product:
Methyl 2-bromo-5-iodobenzoate
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CAS No. 717880-58-5
- Cat. No. CS-0037222
- Purity≥97%
- MDL No.MFCD01851253
*For research and further manufacturing use only, not for direct human use.
Structure of 717880-58-5
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General Information
- CAS No. 717880-58-5
- Cat. No. CS-0037222
- Purity ≥97%
- MDL No. MFCD01851253
- Storage 4°C, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆BrIO₂
- Molecular Weight 340.94
- Synonym(s) 2-broMo-5-iodobenzoic acid Methyl ester
- SMILES COC(=O)C1=C(C=CC(=C1)I)Br
Description
Methyl 2-bromo-5-iodobenzoate is a dual-halogenated aromatic ester featuring bromo and iodo substituents at ortho and para positions relative to the ester group. This configuration enables selective cross-coupling reactions in palladium-catalyzed transformations, offering precise control over regiochemistry in complex molecule synthesis. The compound exhibits stability under standard conditions and facilitates efficient functionalization in medicinal chemistry and materials science applications.
Application
Methyl 2-bromo-5-iodobenzoate serves as a versatile dihalogenated aromatic building block for palladium-catalyzed cross-coupling reactions. The bromo and iodo substituents enable sequential functionalization via orthogonal reactivity, facilitating the construction of complex biaryl and heteroaryl architectures. Its bench-stable nature and compatibility with standard coupling protocols make it ideal for iterative synthesis in medicinal chemistry and materials science applications.
Synthesis
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Route1
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In-stock
6942-37-6 - ~57%
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In-stock
717880-58-5
References
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Carlson, Erik J.; Riel, Asia Marie S.; Dahl, Bart J. Tetrahedron Letters, 2012 , vol. 53, # 46 p. 6245 - 6249,5
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Route2
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In-stock
25252-00-0 -
74-88-4 - ~%
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In-stock
717880-58-5
References
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NOVARTIS AG; NOVARTIS PHARMA GMBH Patent: WO2004/48314 A1, 2004 ; Location in patent: Page 48-49 ;
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Route3
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67-56-1
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In-stock
25252-00-0
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In-stock
717880-58-5
References
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GILEAD SCIENCES, INC.; GUO, Hongyan; KATO, Darryl; KIRSCHBERG, Thorsten, A.; LIU, Hongtao; LINK, John, O.; MITCHELL, Michael, L.; PARRISH, Jay, P.; SQUIRES, Neil; SUN, Jianyu; TAYLOR, James; BACON, Elizabeth, M.; CANALES, Eda; CHO, Aesop; KIM, Choung, U.; COTTELL, Jeromy, J.; DESAI, Manoj, C.; HALCOMB, Randall, L.; KRYGOWSKI, Evan, S.; LAZERWITH, Scott, E.; LIU, Qi; MACKMAN, Richard; PYUN, Hyung-Jung; SAUGIER, Joseph, H.; TRENKLE, James, D.; TSE, Winston, C.; VIVIAN, Randall, W.; SCHROEDER, Scott, D.; WATKINS, William, J.; XU, Lianhong; YANG, Zheng-Yu; KELLAR, Terry; SHENG, Xiaoning; CLARKE, Michael, O'Neil, Hanrahan; CHOU, Chien-hung; GRAUPE, Michael; JIN, Haolun; MCFADDEN, Ryan; MISH, Michael, R.; METOBO, Samuel, E.; PHILLIPS, Barton, W.; VENKATARAMANI, Chandrasekar Patent: WO2010/132601 A1, 2010 ; Location in patent: Page/Page column 433-434 ;
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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
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Precautionary Statements : P264-P270-P330
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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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