Home Nitriles 2-Ethynylbenzonitrile

2-Ethynylbenzonitrile

CAS No.:
40888-26-4
Catalog Number:
AG00C8CC
Molecular Formula:
C9H5N
Molecular Weight:
127.1427
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
250mg
98%
In Stock USA
United States
$125
- +
1g
98%
In Stock USA
United States
$250
- +
5g
98%
In Stock USA
United States
$750
- +
Product Description
Catalog Number:
AG00C8CC
Chemical Name:
2-Ethynylbenzonitrile
CAS Number:
40888-26-4
Molecular Formula:
C9H5N
Molecular Weight:
127.1427
MDL Number:
MFCD08703475
IUPAC Name:
2-ethynylbenzonitrile
InChI:
InChI=1S/C9H5N/c1-2-8-5-3-4-6-9(8)7-10/h1,3-6H
InChI Key:
LZSDQLUEGYXDCW-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1C#C
Properties
Complexity:
199  
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:
2.1  
Literature
Title Journal
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
Properties