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Home > Nitro Compounds > 956576-79-7
956576-79-7 | 1-Isothiocyanato-2-methyl-3-nitrobenzene
CAS No: 956576-79-7 Catalog No: AG01E9EI MDL No:MFCD09800826
Product Description
Catalog Number:
AG01E9EI
Chemical Name:
1-Isothiocyanato-2-methyl-3-nitrobenzene
CAS Number:
956576-79-7
Molecular Formula:
C8H6N2O2S
Molecular Weight:
194.2104
MDL Number:
MFCD09800826
IUPAC Name:
1-isothiocyanato-2-methyl-3-nitrobenzene
InChI:
InChI=1S/C8H6N2O2S/c1-6-7(9-5-13)3-2-4-8(6)10(11)12/h2-4H,1H3
InChI Key:
LQXPQPDCGJQJGW-UHFFFAOYSA-N
SMILES:
S=C=Nc1cccc(c1C)[N+](=O)[O-]
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.015g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
194.208g/mol
Monoisotopic Mass:
194.015g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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