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Home > Nitro Compounds > 56021-25-1
56021-25-1 | 4-isocyanato-2-methyl-1-nitrobenzene
CAS No: 56021-25-1 Catalog No: AG019KYD MDL No:MFCD00041240
Product Description
Catalog Number:
AG019KYD
Chemical Name:
4-isocyanato-2-methyl-1-nitrobenzene
CAS Number:
56021-25-1
Molecular Formula:
C8H6N2O3
Molecular Weight:
178.1448
MDL Number:
MFCD00041240
IUPAC Name:
4-isocyanato-2-methyl-1-nitrobenzene
InChI:
InChI=1S/C8H6N2O3/c1-6-4-7(9-5-11)2-3-8(6)10(12)13/h2-4H,1H3
InChI Key:
HAMUBUDCZMYIOV-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(c(c1)C)[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:
3.6
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