2-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Name: 2-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
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CAS No. 775351-54-7
Cat. No. CS-0135355
Purity≥98%
MDL No.MFCD11035951

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2-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile|CS-0135355

Structure of 775351-54-7

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General Information

CAS No. 775351-54-7
Cat. No. CS-0135355
Purity ≥98%
MDL No. MFCD11035951
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₄H₁₈BNO₂
Molecular Weight 243.11
Synonym(s) 4-Cyano-3-methylphenylboronic acid pinacol ester
SMILES N#CC1=CC=C(C=C1C)B2OC(C)(C(C)(O2)C)C

Description

2-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile features a boronate ester group paired with a nitrile and methyl substituent on an aromatic ring. This configuration enables stable coupling in Suzuki-Miyaura reactions under standard conditions, delivering arylated products with high fidelity. The tetramethylcyclopentadienyl boronate moiety enhances shelf stability and moisture tolerance during handling.

Application

2-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile serves as a versatile boronate building block in Suzuki-Miyaura cross-coupling reactions. The nitrile group enables further functionalization, while the tetramethyl-substituted dioxaborolane offers enhanced stability and reactivity under standard conditions. This compound facilitates efficient C–C bond formation with aryl halides and pseudohalides, making it valuable for constructing complex aromatic scaffolds in medicinal chemistry and materials science applications.

Synthesis

Route1
- In-stock
  
  67832-11-5
- In-stock
  
  73183-34-3
- ~84%
- In-stock
  
  775351-54-7
References
- PFIZER INC.; ARHANCET, Graciela Barbieri; CASIMIRO-GARCIA, Agustin; CHEN, Xiangyang; HEPWORTH, David; MEYERS, Marvin Jay; PIOTROWSKI, David Walter; RAHEJA, Raj Kumar Patent: WO2010/116282 A1, 2010 ; Location in patent: Page/Page column 56 ; WO 2010/116282 A1
Route2
- 61676-62-8
- In-stock
  
  67832-11-5
- ~45%
- In-stock
  
  775351-54-7
References
- Schulz, Mark J.; Coats, Steven J.; Hlasta, Dennis J. Organic Letters, 2004 , vol. 6, # 19 p. 3265 - 3268

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 42.25
LogP 2.1659
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

CAS No. 775351-54-7

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