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28518-95-8 | Benzene, isothiocyanatonitro- (9CI)
CAS No: 28518-95-8 Catalog No: AG002VLS MDL No:
Product Description
Catalog Number:
AG002VLS
Chemical Name:
Benzene, isothiocyanatonitro- (9CI)
CAS Number:
28518-95-8
Molecular Formula:
C7H4N2O2S
Molecular Weight:
180.1839
IUPAC Name:
1-isothiocyanato-2-nitrobenzene
InChI:
InChI=1S/C7H4N2O2S/c10-9(11)7-4-2-1-3-6(7)8-5-12/h1-4H
InChI Key:
CBWJHIXSVFDERH-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccccc1[N+](=O)[O-]
NSC Number:
203074
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.999g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.181g/mol
Monoisotopic Mass:
179.999g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| 2-Imino-3-(2-nitro-phen-yl)-1,3-thia-zolidin-4-one. | Acta crystallographica. Section E, Structure reports online 20111001 |
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