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Home > Nitro Compounds > 78225-79-3
78225-79-3 | Benzoyl isothiocyanate, 3,5-dinitro-
CAS No: 78225-79-3 Catalog No: AG0054NI MDL No:
Product Description
Catalog Number:
AG0054NI
Chemical Name:
Benzoyl isothiocyanate, 3,5-dinitro-
CAS Number:
78225-79-3
Molecular Formula:
C8H3N3O5S
Molecular Weight:
253.1915
IUPAC Name:
3,5-dinitrobenzoyl isothiocyanate
InChI:
InChI=1S/C8H3N3O5S/c12-8(9-4-17)5-1-6(10(13)14)3-7(2-5)11(15)16/h1-3H
InChI Key:
ZTGVOMYPBSUJQA-UHFFFAOYSA-N
SMILES:
S=C=NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
373
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.979g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
253.188g/mol
Monoisotopic Mass:
252.979g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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