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Home > Nitro Compounds > 78225-77-1
78225-77-1 | Benzoyl isothiocyanate, 2-nitro-
CAS No: 78225-77-1 Catalog No: AG005NIU MDL No:MFCD12189014
Product Description
Catalog Number:
AG005NIU
Chemical Name:
Benzoyl isothiocyanate, 2-nitro-
CAS Number:
78225-77-1
Molecular Formula:
C8H4N2O3S
Molecular Weight:
208.1940
MDL Number:
MFCD12189014
IUPAC Name:
2-nitrobenzoyl isothiocyanate
InChI:
InChI=1S/C8H4N2O3S/c11-8(9-5-14)6-3-1-2-4-7(6)10(12)13/h1-4H
InChI Key:
DWZFVWYPYSGQFK-UHFFFAOYSA-N
SMILES:
S=C=NC(=O)c1ccccc1[N+](=O)[O-]
Properties
Complexity:
294
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.994g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
208.191g/mol
Monoisotopic Mass:
207.994g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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