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Home > Nitro Compounds > 23695-15-0
23695-15-0 | Benzene, 1-isocyanato-2-methyl-3-nitro-
CAS No: 23695-15-0 Catalog No: AG002O6O MDL No:MFCD00037046
Product Description
Catalog Number:
AG002O6O
Chemical Name:
Benzene, 1-isocyanato-2-methyl-3-nitro-
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 |
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