Home Nitriles 4-Methyl-3-nitrobenzonitrile

4-Methyl-3-nitrobenzonitrile

CAS No.:
939-79-7
Catalog Number:
AG006A4P
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
95%
In Stock USA
United States
$13
- +
25g
95%
In Stock USA
United States
$35
- +
100g
95%
In Stock USA
United States
$94
- +
500g
95%
In Stock USA
United States
$313
- +
Product Description
Catalog Number:
AG006A4P
Chemical Name:
4-Methyl-3-nitrobenzonitrile
CAS Number:
939-79-7
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
MDL Number:
MFCD00031482
IUPAC Name:
4-methyl-3-nitrobenzonitrile
InChI:
InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3
InChI Key:
KOFBNBCOGKLUOM-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c(c1)[N+](=O)[O-])C
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:
2.1  
Literature
Title Journal
4-Methyl-3-nitro-benzonitrile. Acta crystallographica. Section E, Structure reports online 20081001
Properties