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Home > Nitro Compounds > 952-97-6
952-97-6 | 4-NITROPHENYL PHENYL SULFIDE
CAS No: 952-97-6 Catalog No: AG003LW4 MDL No:MFCD00024700
Product Description
Catalog Number:
AG003LW4
Chemical Name:
4-NITROPHENYL PHENYL SULFIDE
CAS Number:
952-97-6
Molecular Formula:
C12H9NO2S
Molecular Weight:
231.2704
MDL Number:
MFCD00024700
IUPAC Name:
1-nitro-4-phenylsulfanylbenzene
InChI:
InChI=1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
InChI Key:
RJCBYBQJVXVVKB-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)Sc1ccccc1
EC Number:
213-462-5
NSC Number:
87341
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.035g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.269g/mol
Monoisotopic Mass:
231.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
71.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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