114772-53-1 | 2-(4-Methylphenyl)benzonitrile

Packsize	Purity	Availability	Price	Discounted Price
25g	98%	in stock	$14.00	$10.00
100g	98%	in stock	$27.00	$19.00
500g	98%	in stock	$126.00	$89.00

Description

• Catalog Number: AA19490
• Chemical Name: 2-(4-Methylphenyl)benzonitrile
• CAS Number: 114772-53-1
• Molecular Formula: C14H11N
• Molecular Weight: 193.2438
• MDL Number: MFCD00151805
• SMILES: N#Cc1ccccc1c1ccc(cc1)C

Computed Properties

• Complexity: 241
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 15
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• XLogP3: 3.8

Upstream Synthesis Route

4'-Methyl-2-cyanobiphenyl, also known as 2-cyano-4'-methylbiphenyl, is a versatile compound widely used in chemical synthesis processes. One of its primary applications is as a key intermediate in the production of pharmaceuticals, agrochemicals, and advanced materials. Due to its unique structure and reactivity, 4'-Methyl-2-cyanobiphenyl serves as a valuable building block in the synthesis of various organic compounds.In chemical synthesis, this compound can undergo diverse reactions to introduce different functional groups, enabling the creation of complex molecules with specific properties and applications. It can participate in cross-coupling reactions, nucleophilic addition reactions, and other transformations that allow for the modification and diversification of its structure.Moreover, 4'-Methyl-2-cyanobiphenyl's presence in a molecule can impart desirable characteristics such as enhanced stability, increased biological activity, or improved performance in the final product. Its strategic placement within a molecular framework can influence the overall properties and behavior of the synthesized compound, making it a valuable tool for synthetic chemists in designing and developing new molecules for various applications.

Literature

• Vibrational spectroscopic, molecular structure, first hyperpolarizability and NBO studies of 4'-methylbiphenyl-2-carbonitrile.

  Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20121201

• Molecular structure, spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR, UV), polarizability and first-order hyperpolarizability, HOMO and LUMO analysis of 4'-methylbiphenyl-2-carbonitrile.

  Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120215

• 2-(4-Methyl-phen-yl)benzonitrile.

  Acta crystallographica. Section E, Structure reports online 20110701