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Home Nitriles 2-methyl-4-nitrobenzonitrile

2-methyl-4-nitrobenzonitrile

CAS No.:
89001-53-6
Catalog Number:
AG0046A3
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$25
- +
5g
98%
In Stock USA
United States
$57
- +
25g
98%
In Stock USA
United States
$238
- +
100g
98%
In Stock USA
United States
$744
- +
Product Description
Catalog Number:
AG0046A3
Chemical Name:
2-methyl-4-nitrobenzonitrile
CAS Number:
89001-53-6
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
MDL Number:
MFCD03095378
IUPAC Name:
2-methyl-4-nitrobenzonitrile
InChI:
InChI=1S/C8H6N2O2/c1-6-4-8(10(11)12)3-2-7(6)5-9/h2-4H,1H3
InChI Key:
RNTFKDBRMXYEPR-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1C)[N+](=O)[O-]
Properties
Complexity:
225  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.043g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
162.148g/mol
Monoisotopic Mass:
162.043g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Literature
Title Journal
Identification of novel isocytosine derivatives as xanthine oxidase inhibitors from a set of virtual screening hits. Bioorganic & medicinal chemistry 20120501
Properties