Lot numbers can be found on the outside label of a product:
3-Bromo-4-iodobenzoic acid
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CAS No. 249647-25-4
- Cat. No. CS-W006144
- Purity≥97%
- MDL No.MFCD06808825
*For research and further manufacturing use only, not for direct human use.
Structure of 249647-25-4
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General Information
- CAS No. 249647-25-4
- Cat. No. CS-W006144
- Purity ≥97%
- MDL No. MFCD06808825
- Storage 4°C, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₄BrIO₂
- Molecular Weight 326.91
- Synonym(s) 3-Bromo-4-iodo-benzoic acid
- SMILES OC(=O)C1=CC(Br)=C(I)C=C1
Description
3-Bromo-4-iodobenzoic acid features a dual halogenated aromatic core with complementary reactivity at the meta and para positions relative to the carboxylic acid group. This orthogonal functionalization enables selective cross-coupling transformations in synthetic sequences. The molecule exhibits robust stability under standard conditions and integrates readily into complex molecular architectures requiring precise spatial control.
Application
3-Bromo-4-iodobenzoic acid serves as a versatile building block for palladium-catalyzed cross-coupling reactions, enabling the construction of biaryl and heteroaryl scaffolds under standard conditions. The orthogonal reactivity of bromine and iodine substituents allows sequential functionalization, while the carboxylic acid group facilitates derivatization via amide, ester, or Weinreb amide formation. Bench-stable and readily purified by recrystallization, it supports scalable synthesis in medicinal chemistry and materials science applications.
Synthesis
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Route1
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In-stock
249647-24-3 - ~83%
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In-stock
249647-25-4
References
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Vu, Chi B.; Corpuz, Evelyn G.; Merry, Taylor J.; Pradeepan, Selvaluxmi G.; Bartlett, Catherine; Bohacek, Regine S.; Botfield, Martyn C.; Eyermann, Charles J.; Lynch, Berkley A.; MacNeil, Ian A.; Ram, Mary K.; Van Schravendijk, Marie Rose; Violette, Shelia; Sawyer, Tomi K. Journal of Medicinal Chemistry, 1999 , vol. 42, # 20 p. 4088 - 4098
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Route2
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In-stock
619-44-3 - ~%
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In-stock
249647-25-4
References
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Vu, Chi B.; Corpuz, Evelyn G.; Merry, Taylor J.; Pradeepan, Selvaluxmi G.; Bartlett, Catherine; Bohacek, Regine S.; Botfield, Martyn C.; Eyermann, Charles J.; Lynch, Berkley A.; MacNeil, Ian A.; Ram, Mary K.; Van Schravendijk, Marie Rose; Violette, Shelia; Sawyer, Tomi K. Journal of Medicinal Chemistry, 1999 , vol. 42, # 20 p. 4088 - 4098
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Route3
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In-stock
94-09-7 - ~%
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In-stock
249647-25-4
References
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Kunz, Thomas; Knochel, Paul Angewandte Chemie - International Edition, 2012 , vol. 51, # 8 p. 1958 - 1961
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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 37.3
- LogP 2.7519
- H_Acceptors 1
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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