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Home Nitriles 4-Ethynylbenzonitrile

4-Ethynylbenzonitrile

CAS No.:
3032-92-6
Catalog Number:
AG002ZS2
Molecular Formula:
C9H5N
Molecular Weight:
127.1427
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$35
- +
5g
98%
In Stock USA
United States
$107
- +
10g
98%
In Stock USA
United States
$169
- +
25g
98%
In Stock USA
United States
$375
- +
100g
98%
In Stock USA
United States
$1063
- +
Product Description
Catalog Number:
AG002ZS2
Chemical Name:
4-Ethynylbenzonitrile
CAS Number:
3032-92-6
Molecular Formula:
C9H5N
Molecular Weight:
127.1427
MDL Number:
MFCD04974058
IUPAC Name:
4-ethynylbenzonitrile
InChI:
InChI=1S/C9H5N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H
InChI Key:
LAGNMUUUMQJXBF-UHFFFAOYSA-N
SMILES:
C#Cc1ccc(cc1)C#N
Properties
Complexity:
191  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
127.042g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
127.146g/mol
Monoisotopic Mass:
127.042g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  
Literature
Title Journal
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
Properties