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64673-55-8 | Thiocyanic acid, 3,5-dinitrophenyl ester
CAS No: 64673-55-8 Catalog No: AG00H8Z3 MDL No:
Product Description
Catalog Number:
AG00H8Z3
Chemical Name:
Thiocyanic acid, 3,5-dinitrophenyl ester
CAS Number:
64673-55-8
Molecular Formula:
C7H3N3O4S
Molecular Weight:
225.1814
IUPAC Name:
(3,5-dinitrophenyl) thiocyanate
InChI:
InChI=1S/C7H3N3O4S/c8-4-15-7-2-5(9(11)12)1-6(3-7)10(13)14/h1-3H
InChI Key:
KISRQESXRXMANP-UHFFFAOYSA-N
SMILES:
N#CSc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
292
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.984g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
225.178g/mol
Monoisotopic Mass:
224.984g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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