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2-Chloro-4-phenoxybenzonitrile

CAT: 0127-OR1097151-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1097151-01Size:250 mg
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CAS Number
168010-64-8
MDL Number
MFCD17256795
Purity
97%
Smiles
O (c1cc (Cl) c (C#N) cc1) c1ccccc1

Chemical Information

2-Chloro-4-phenoxybenzonitrile
CAS Number168010-64-8
PubChem CID11557670
IUPAC Name2-chloro-4-phenoxybenzonitrile
Molecular FormulaC13H8ClNO
Molecular Weight229.66
XLogP3.8
Topological Polar Surface Area33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity266
SMILES
C1=CC=C(C=C1)OC2=CC(=C(C=C2)C#N)Cl
InChI
InChI=1S/C13H8ClNO/c14-13-8-12(7-6-10(13)9-15)16-11-4-2-1-3-5-11/h1-8H
InChIKey
NMMVGEFFGBBAHY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-4-phenoxybenzonitrile
CAS: 168010-64-8
CID: 11557670
Formula: C13H8ClNO
MW: 229.66
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight229.66
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass229.0294416
Monoisotopic Mass229.0294416
Topological Polar Surface Area33 Ų
Heavy Atom Count16
Formal Charge0
Complexity266
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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