Lot numbers can be found on the outside label of a product:
3-Bromo-5-formylbenzonitrile
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CAS No. 644982-55-8
- Cat. No. CS-0105500
- Purity≥98%
- MDL No.MFCD09261040
*For research and further manufacturing use only, not for direct human use.
Structure of 644982-55-8
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General Information
- CAS No. 644982-55-8
- Cat. No. CS-0105500
- Purity ≥98%
- MDL No. MFCD09261040
- Storage 4°C, stored under nitrogen
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₄BrNO
- Molecular Weight 210.03
- Synonym(s) 3-Bromo-5-cyanobenzaldehyde
- SMILES N#CC1=CC(C=O)=CC(Br)=C1
Description
3-Bromo-5-formylbenzonitrile features a trifunctional aromatic core integrating bromine, formyl, and nitrile groups. This combination enables direct coupling in cross-coupling reactions and facilitates downstream derivatization via nucleophilic addition or condensation chemistry. The molecule exhibits high stability under standard bench conditions and offers predictable reactivity in synthetic sequences requiring orthogonal functional handles.
Application
3-Bromo-5-formylbenzonitrile serves as a versatile building block in medicinal chemistry and materials science, enabling sequential functionalization via its orthogonal bromo, formyl, and nitrile groups. The molecule exhibits excellent bench stability and compatibility with standard cross-coupling reactions, including Suzuki-Miyaura and Buchwald-Hartwig protocols. Its formyl group facilitates reductive amination or oxime formation, while the nitrile supports hydrolysis to carboxylic acids or conversion to amidines—enabling rapid diversification in scaffold development.
Synthesis
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Route1
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1205515-06-5 - ~91%
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In-stock
644982-55-8
References
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY; KIM, Choung, U.; MITCHELL, Michael, L.; SON, Jong, Chan Patent: WO2010/9047 A1, 2010 ; Location in patent: Page/Page column 86 ; WO 2010/009047 A1
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Route2
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In-stock
56990-02-4 - ~%
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In-stock
644982-55-8
References
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GLAXO GROUP LIMITED Patent: WO2004/5256 A2, 2004 ; Location in patent: Page 60 ; WO 2004/005256 A2
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Route3
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919347-53-8 - ~39%
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In-stock
644982-55-8
References
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Deng, Jianghe; Kerns, Jeffrey K.; Jin, Qi; Lin, Guoliang; Lin, Xichen; Lindenmuth, Michael; Neipp, Christopher; Nie, Hong; Thomas, Sonia M.; Widdowson, Katherine L. Patent: US2009/143372 A1, 2009 ; US 20090143372 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-H312-H315-H319-H332-H335
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Precautionary Statements : P260-P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P304+P341-P305+P351+P338-P312-P330-P332+P313-P337+P313-P362+P364-P363-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 40.86
- LogP 2.13328
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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