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4-Phenylethynyl-benzonitrile

CAT: 0024-sc-267735Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-267735Size:10 mg
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CAS Number
29822-79-5

Chemical Information

4-(2-Phenyleth-1-ynyl)benzonitrile
CAS Number29822-79-5
PubChem CID2779208
IUPAC Name4-(2-phenylethynyl)benzonitrile
Molecular FormulaC15H9N
Molecular Weight203.24
XLogP4.5
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity320
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C#N
InChI
InChI=1S/C15H9N/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11H
InChIKey
JVUBQICKOVCBNM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-Phenyleth-1-ynyl)benzonitrile
CAS: 29822-79-5
CID: 2779208
Formula: C15H9N
MW: 203.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.24
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass203.073499291
Monoisotopic Mass203.073499291
Topological Polar Surface Area23.8 Ų
Heavy Atom Count16
Formal Charge0
Complexity320
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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