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Home > Nitro Compounds > 321898-79-7
321898-79-7 | 4-isothiocyanato-1-methyl-2-nitrobenzene
CAS No: 321898-79-7 Catalog No: AG00N1V2 MDL No:MFCD00123938
Product Description
Catalog Number:
AG00N1V2
Chemical Name:
4-isothiocyanato-1-methyl-2-nitrobenzene
CAS Number:
321898-79-7
Molecular Formula:
C8H6N2O2S
Molecular Weight:
194.2104
MDL Number:
MFCD00123938
IUPAC Name:
4-isothiocyanato-1-methyl-2-nitrobenzene
InChI:
InChI=1S/C8H6N2O2S/c1-6-2-3-7(9-5-13)4-8(6)10(11)12/h2-4H,1H3
InChI Key:
USIRHWNHZJWHQH-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(c(c1)[N+](=O)[O-])C
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:
3.8
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