Lot numbers can be found on the outside label of a product:
Methyl 4-iodobenzoate
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CAS No. 619-44-3
- Cat. No. CS-W007583
- Purity≥98%
- MDL No.MFCD00016353
*For research and further manufacturing use only, not for direct human use.
Structure of 619-44-3
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General Information
- CAS No. 619-44-3
- Cat. No. CS-W007583
- Purity ≥98%
- MDL No. MFCD00016353
- Storage 4°C, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₇IO₂
- Molecular Weight 262.04
- Synonym(s) 4-Iodobenzoic Acid Methyl Ester; Methyl 4-iodobenzoate
- SMILES O=C(OC)C1=CC=C(I)C=C1
Description
Methyl 4-iodobenzoate features a para-iodinated aromatic ring paired with an ester functionality, enabling direct coupling in cross-coupling reactions. This bench-stable, moisture-tolerant reagent integrates seamlessly into synthetic sequences requiring halogen-directed functionalization or transition-metal-catalyzed transformations.
Application
Methyl 4-iodobenzoate serves as a versatile building block in palladium-catalyzed cross-coupling reactions, enabling efficient access to biaryl and substituted aromatic scaffolds. Its iodine substituent facilitates reliable coupling under standard conditions, while the methyl ester group offers orthogonal reactivity for downstream functionalization. The compound exhibits excellent bench stability and ease of purification, making it well-suited for iterative synthesis in medicinal chemistry and process development workflows.
Synthesis
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Route1
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In-stock
99768-12-4 - ~87%
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In-stock
619-44-3
References
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Niu, Liting; Zhang, Hao; Yang, Haijun; Fu, Hua Synlett, 2014 , vol. 25, # 7 art. no. 691, p. 995 - 1000
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Route2
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67-56-1 -
In-stock
619-58-9 - ~99%
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In-stock
619-44-3
References
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Suzuki, Takayoshi; Ota, Yosuke; Ri, Masaki; Bando, Masashige; Gotoh, Aogu; Itoh, Yukihiro; Tsumoto, Hiroki; Tatum, Prima R.; Mizukami, Tamio; Nakagawa, Hidehiko; Iida, Shinsuke; Ueda, Ryuzo; Shirahige, Katsuhiko; Miyata, Naoki Journal of Medicinal Chemistry, 2012 , vol. 55, # 22 p. 9562 - 9575
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Route3
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75-18-3
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In-stock
619-58-9
- ~45%
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In-stock
619-44-3
References
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GRUeNENTHAL GMBH; FRANK, Robert; BAHRENBERG, Gregor; CHRISTOPH, Thomas; SCHIENE, Klaus; DE VRY, Jean; DAMANN, Nils; FRORMANN, Sven; LESCH, Bernhard; LEE, Jeewoo; KIM, Yong-Soo; KIM, Myeon-Seop Patent: WO2010/127856 A1, 2010 ; Location in patent: Page/Page column 94; 95 ;
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS09
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Signal Word : Warning
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UN#: 3077
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Class : 9
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Packing Group : Ⅲ
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Hazard Statements : H411
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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 2.0778
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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