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2-Nitrophenyl phenyl sulfide

CAT: 1266-JH684046Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
4171-83-9
UN Code
UN 3265
Hazard Statement
Xi
Stability
Stable under normal temperatures and pressures.
Molecular Formula
C12H9NO2S
Molecular Weight
231.27
Product Name Synonym
2-Nitrodiphenyl Sulfide
Physical Properties
Pale yellow crystal
Hazardous Class
9
Safety Statements
26-36
Density
1.31g/cm3
Flash Point
161.4oC
RIDADR
UN 3265
Melting Point
78-82oC

Chemical Information

2-Nitrophenyl phenyl sulfide
CAS Number4171-83-9
PubChem CID348620
IUPAC Name1-nitro-2-phenylsulfanylbenzene
Molecular FormulaC12H9NO2S
Molecular Weight231.27
XLogP3.8
Topological Polar Surface Area71.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity236
SMILES
C1=CC=C(C=C1)SC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H9NO2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H
InChIKey
ZPWNCSAEXUDWTN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Nitrophenyl phenyl sulfide
CAS: 4171-83-9
CID: 348620
Formula: C12H9NO2S
MW: 231.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight231.27
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass231.03539970
Monoisotopic Mass231.03539970
Topological Polar Surface Area71.1 Ų
Heavy Atom Count16
Formal Charge0
Complexity236
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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