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Home > Nitro Compounds > 148331-73-1
148331-73-1 | Benzonitrile, 5-nitro-2-(phenylthio)-
CAS No: 148331-73-1 Catalog No: AG00HXMN MDL No:MFCD00117818
Product Description
Catalog Number:
AG00HXMN
Chemical Name:
Benzonitrile, 5-nitro-2-(phenylthio)-
CAS Number:
148331-73-1
Molecular Formula:
C13H8N2O2S
Molecular Weight:
256.2798
MDL Number:
MFCD00117818
IUPAC Name:
5-nitro-2-phenylsulfanylbenzonitrile
InChI:
InChI=1S/C13H8N2O2S/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H
InChI Key:
KUWFTPAQURHOBN-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1Sc1ccccc1)[N+](=O)[O-]
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.031g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
256.279g/mol
Monoisotopic Mass:
256.031g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
94.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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