Lot numbers can be found on the outside label of a product:
Methyl 4-iodo-3-nitrobenzoate
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CAS No. 89976-27-2
- Cat. No. CS-W019526
- Purity≥97%
- MDL No.MFCD08064223
*For research and further manufacturing use only, not for direct human use.
Structure of 89976-27-2
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General Information
- CAS No. 89976-27-2
- Cat. No. CS-W019526
- Purity ≥97%
- MDL No. MFCD08064223
- Storage 4°C, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆INO₄
- Molecular Weight 307.04
- Synonym(s) Benzoic acid, 4-iodo-3-nitro-, methyl ester
- SMILES COC(=O)C1=CC(=C(I)C=C1)[N+]([O-])=O
Description
Methyl 4-iodo-3-nitrobenzoate features a sterically accessible aromatic core bearing both electron-deficient nitro and iodine substituents, enabling direct functionalization in cross-coupling reactions. The ester group enhances solubility in organic media while maintaining stability under standard conditions. This compound serves as a key intermediate for synthesizing complex heterocycles and bioactive molecules.
Application
Methyl 4-iodo-3-nitrobenzoate serves as a versatile building block in transition metal-catalyzed cross-coupling reactions, enabling efficient access to substituted aromatic scaffolds. The iodide group facilitates reliable Suzuki, Stille, and Negishi couplings, while the nitro and ester functionalities offer orthogonal reactivity for further functionalization. Its bench-stable crystalline form simplifies handling and 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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67-56-1 -
In-stock
35674-27-2 - ~86%
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In-stock
89976-27-2
References
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DIVI'S LABORATORIES LIMITED; Divi, Murali Krishna Prasad; Rao, Mysore Aswatha Narayana; Rajuri, Venkataramana Patent: US2013/172618 A1, 2013 ; Location in patent: Paragraph 0025 ;
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Route2
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In-stock
35674-27-2
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74-88-4
- ~69%
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In-stock
89976-27-2
References
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Zhejiang Hisun Pharmaceutical Co., Ltd.; Bai, Hua; Zhao, Xuyang; Gong, Yongxiang; Zhong, Jinqing; Zhu, Qifeng; Liu, Xiaoyu; Liu, Lifei; Zhou, Qixian Patent: US2013/225810 A1, 2013 ; Location in patent: Paragraph 0083; 0084; 0085 ;
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Route3
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In-stock
619-44-3 - ~73%
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In-stock
89976-27-2
References
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Kakuta, Hiroki; Yakushiji, Nobumasa; Shinozaki, Ryosuke; Ohsawa, Fuminori; Yamada, Shoya; Ohta, Yui; Kawata, Kohei; Nakayama, Mariko; Hagaya, Manabu; Fujiwara, Chisa; Makishima, Makoto; Uno, Shigeyuki; Tai, Akihiro; Maehara, Ami; Nakayama, Masaru; Oohashi, Toshitaka; Yasui, Hiroyuki; Yoshikawa, Yutaka ACS Medicinal Chemistry Letters, 2012 , vol. 3, # 5 p. 427 - 432
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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 1.986
- H_Acceptors 4
- H_Donors 0
- Rotatable_Bonds 2
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