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Home > Nitro Compounds > 100949-45-9
100949-45-9 | Benzene, 2-methyl-1-(methylthio)-4-nitro-
CAS No: 100949-45-9 Catalog No: AG00039U MDL No:
Product Description
Catalog Number:
AG00039U
Chemical Name:
Benzene, 2-methyl-1-(methylthio)-4-nitro-
CAS Number:
100949-45-9
Molecular Formula:
C8H9NO2S
Molecular Weight:
183.2276
IUPAC Name:
2-methyl-1-methylsulfanyl-4-nitrobenzene
InChI:
InChI=1S/C8H9NO2S/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3
InChI Key:
AORBFEJXQFEZLF-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1C)[N+](=O)[O-]
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
183.035g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
183.225g/mol
Monoisotopic Mass:
183.035g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
71.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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