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5-nitro-2-phenoxybenzonitrile

CAT: 0024-sc-290964Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-290964Size:100 mg
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CAS Number
63707-35-7

Chemical Information

5-Nitro-2-phenoxybenzonitrile
CAS Number63707-35-7
PubChem CID514846
IUPAC Name5-nitro-2-phenoxybenzonitrile
Molecular FormulaC13H8N2O3
Molecular Weight240.21
XLogP3
Topological Polar Surface Area78.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity338
SMILES
C1=CC=C(C=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C13H8N2O3/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H
InChIKey
FRGNJGLFPJYGLU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Nitro-2-phenoxybenzonitrile
CAS: 63707-35-7
CID: 514846
Formula: C13H8N2O3
MW: 240.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight240.21
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass240.05349212
Monoisotopic Mass240.05349212
Topological Polar Surface Area78.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity338
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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