3032-92-6 | 4-Ethynylbenzonitrile

Packsize	Purity	Availability	Price	Discounted Price
1g	98%	in stock	$6.00	$5.00
5g	98%	in stock	$23.00	$17.00
10g	98%	in stock	$45.00	$32.00
25g	98%	in stock	$112.00	$79.00
100g	98%	in stock	$447.00	$313.00

Description

• Catalog Number: AB39482
• Chemical Name: 4-Ethynylbenzonitrile
• CAS Number: 3032-92-6
• Molecular Formula: C9H5N
• Molecular Weight: 127.1427
• MDL Number: MFCD04974058
• SMILES: C#Cc1ccc(cc1)C#N

Computed Properties

• Complexity: 191
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• XLogP3: 1.9

Literature

• Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.

  Acta crystallographica. Section B, Structural science 20111201

• A chemical dynamics, kinetics, and theoretical study on the reaction of the cyano radical (CN; X(2)Sigma+) with phenylacetylene (C6H5CCH; X(1)A1).

  Physical chemistry chemical physics : PCCP 20100821

• Hydrogen bonding to multifunctional molecules: spectroscopic and ab initio investigation of 4-ethynylbenzonitrile-(water)(1-3) complexes.

  The journal of physical chemistry. A 20100819

• 4,4'-[Thio-phene-2,5-diylbis(ethyne-2,1-di-yl)]dibenzonitrile.

  Acta crystallographica. Section E, Structure reports online 20080401

• Silver(I) coordination polymers based on a nano-sized bent bis(3-acetylenylphenyl-(4-cyanophenyl))oxadiazole ligand: the role of ligand isomerism and the templating effect of polyatomic anions and solvent intermediates.

  Inorganic chemistry 20060417