sales@angenesci.com
Login | Register
logo
Structures Search
Home Nitros 1-Isocyanato-2-methyl-3-nitrobenzene

1-Isocyanato-2-methyl-3-nitrobenzene

CAS No.:
23695-15-0
Catalog Number:
AG002O6O
Molecular Formula:
C8H6N2O3
Molecular Weight:
178.1448
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
500mg
In Stock USA
United States
$441
- +
1g
In Stock USA
United States
$535
- +
5g
95%
In Stock USA
United States
$671
- +
Product Description
Catalog Number:
AG002O6O
Chemical Name:
1-Isocyanato-2-methyl-3-nitrobenzene
CAS Number:
23695-15-0
Molecular Formula:
C8H6N2O3
Molecular Weight:
178.1448
MDL Number:
MFCD00037046
IUPAC Name:
1-isocyanato-2-methyl-3-nitrobenzene
InChI:
InChI=1S/C8H6N2O3/c1-6-7(9-5-11)3-2-4-8(6)10(12)13/h2-4H,1H3
InChI Key:
NSEABHDWHUBNCA-UHFFFAOYSA-N
SMILES:
O=C=Nc1cccc(c1C)[N+](=O)[O-]
Properties
Complexity:
242  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.038g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.147g/mol
Monoisotopic Mass:
178.038g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
75.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Literature
Title Journal
Vibration and DFT analysis of 2-methyl-3-nitrophenyl isocyanate and 4-methyl-2-nitrophenyl isocyanate. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120901
Synthesis of adducts with amino acids as potential dosimeters for the biomonitoring of humans exposed to toluenediisocyanate. Chemical research in toxicology 20011201
Properties