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Home > Nitro Compounds > 827044-41-7
827044-41-7 | Benzenethiol, 2-methyl-3-nitro-
CAS No: 827044-41-7 Catalog No: AG0059U2 MDL No:
Product Description
Catalog Number:
AG0059U2
Chemical Name:
Benzenethiol, 2-methyl-3-nitro-
CAS Number:
827044-41-7
Molecular Formula:
C7H7NO2S
Molecular Weight:
169.2010
IUPAC Name:
2-methyl-3-nitrobenzenethiol
InChI:
InChI=1S/C7H7NO2S/c1-5-6(8(9)10)3-2-4-7(5)11/h2-4,11H,1H3
InChI Key:
QRJARRGCJHCRIO-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1C)S
Properties
Complexity:
157
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
169.02g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
169.198g/mol
Monoisotopic Mass:
169.02g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
46.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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