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Home > Nitro Compounds > 57910-98-2
57910-98-2 | 4-METHYL-2-NITROPHENYL ISOCYANATE
CAS No: 57910-98-2 Catalog No: AG003LQ7 MDL No:MFCD00014705
Product Description
Catalog Number:
AG003LQ7
Chemical Name:
4-METHYL-2-NITROPHENYL ISOCYANATE
CAS Number:
57910-98-2
Molecular Formula:
C8H6N2O3
Molecular Weight:
178.1448
MDL Number:
MFCD00014705
IUPAC Name:
1-isocyanato-4-methyl-2-nitrobenzene
InChI:
InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-4H,1H3
InChI Key:
RTXDHIPQKZLDJD-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1[N+](=O)[O-])C
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:
3
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 |
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