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Home > Nitro Compounds > 72301-69-0
72301-69-0 | Benzeneacetonitrile, 2-nitro-5-(phenylthio)-
CAS No: 72301-69-0 Catalog No: AG005UA0 MDL No:
Product Description
Catalog Number:
AG005UA0
Chemical Name:
Benzeneacetonitrile, 2-nitro-5-(phenylthio)-
CAS Number:
72301-69-0
Molecular Formula:
C14H10N2O2S
Molecular Weight:
270.3064
IUPAC Name:
2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile
InChI:
InChI=1S/C14H10N2O2S/c15-9-8-11-10-13(6-7-14(11)16(17)18)19-12-4-2-1-3-5-12/h1-7,10H,8H2
InChI Key:
HGFHIQLILHUBPV-UHFFFAOYSA-N
SMILES:
N#CCc1cc(ccc1[N+](=O)[O-])Sc1ccccc1
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.046g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
270.306g/mol
Monoisotopic Mass:
270.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
94.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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