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4-Bromo-3,5-dimethylbenzonitrile
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CAS No. 75344-77-3
- Cat. No. CS-W009026
- Purity≥97%
- MDL No.MFCD07369910
*For research and further manufacturing use only, not for direct human use.
Structure of 75344-77-3
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General Information
- CAS No. 75344-77-3
- Cat. No. CS-W009026
- Purity ≥97%
- MDL No. MFCD07369910
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₈BrN
- Molecular Weight 210.07
- Synonym(s) Benzonitrile, 4-bromo-3,5-dimethyl-
- SMILES CC1=CC(C#N)=CC(C)=C1Br
Description
4-Bromo-3,5-dimethylbenzonitrile features a bromine atom and two methyl groups positioned ortho to the nitrile functionality, creating a sterically hindered, electron-deficient aromatic core. This configuration enhances stability and facilitates selective coupling reactions in synthetic organic chemistry, particularly in palladium-catalyzed cross-coupling processes. The nitrile group serves as a versatile handle for downstream functionalization.
Application
4-Bromo-3,5-dimethylbenzonitrile serves as a versatile building block in medicinal chemistry and materials science, enabling palladium-catalyzed cross-coupling reactions due to its stable nitrile group and bromine handle. The ortho-dimethyl substitution provides steric protection and enhances bench stability, while the electron-withdrawing nitrile improves reactivity in nucleophilic aromatic substitution. Its defined regiochemistry facilitates predictable functionalization in multi-step synthesis.
Synthesis
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Route1
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557-21-1 -
864825-79-6
- ~%
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In-stock
75344-77-3
References
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WO2010/62590 A2, ; Page/Page column 30-31 ;
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Route2
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400822-49-3
- ~75%
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In-stock
75344-77-3
References
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Beinhoff, Matthias; Weigel, Wilfried; Jurczok, Martin; Rettig, Wolfgang; Modrakowski, Claudia; Bruedgam, Irene; Hartl, Hans; Schlueter, A. Dieter European Journal of Organic Chemistry, 2001 , # 20 p. 3819 - 3829
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Route3
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In-stock
400822-47-1 - ~39%
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In-stock
75344-77-3
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400822-49-3
References
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European Journal of Organic Chemistry, , # 20 p. 3819 - 3829
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Safety Information
Download SDS|
GHS Pictogram :
N/A
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GHS No : N/A
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Signal Word : N/A
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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 : N/A
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Precautionary Statements : N/A
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Quality Control
Computational Chemistry Data
- TPSA 23.79
- LogP 2.93762
- H_Acceptors 1
- H_Donors 0
- Rotatable_Bonds 0
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Key Words
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