Home Nitriles 1H-Benzotriazole-1-acetonitrile

1H-Benzotriazole-1-acetonitrile

CAS No.:
111198-08-4
Catalog Number:
AG008XFC
Molecular Formula:
C8H6N4
Molecular Weight:
158.1600
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
97%
In Stock USA
United States
$100
- +
5g
97%
In Stock USA
United States
$300
- +
10g
97%
In Stock USA
United States
$450
- +
25g
97%
In Stock USA
United States
$900
- +
Product Description
Catalog Number:
AG008XFC
Chemical Name:
1H-Benzotriazole-1-acetonitrile
CAS Number:
111198-08-4
Molecular Formula:
C8H6N4
Molecular Weight:
158.1600
MDL Number:
MFCD00082568
IUPAC Name:
2-(benzotriazol-1-yl)acetonitrile
InChI:
InChI=1S/C8H6N4/c9-5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,6H2
InChI Key:
DIFOLZGBHRDEFT-UHFFFAOYSA-N
SMILES:
N#CCn1nnc2c1cccc2
Properties
Complexity:
206  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.059g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
158.164g/mol
Monoisotopic Mass:
158.059g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
54.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2  
Literature
Title Journal
Synthesis and properties of new substituted 1,2,4-triazoles: potential antitumor agents. Bioorganic & medicinal chemistry 20030417
Properties