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4-propoxyisophthalonitrile

CAT: 1596-AR-F01220-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-F01220-01Size:10 Units
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CAS Number
1229019-33-3
Synonyms
4-propoxyisophthalonitrile
Molecular Formula
C11H10N2O
Molecular Weight
186.21
API Name
Febuxostat

Chemical Information

4-Propoxyisophthalonitrile
CAS Number1229019-33-3
PubChem CID58538292
IUPAC Name4-propoxybenzene-1,3-dicarbonitrile
Molecular FormulaC11H10N2O
Molecular Weight186.21
XLogP2.2
Topological Polar Surface Area56.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity270
SMILES
CCCOC1=C(C=C(C=C1)C#N)C#N
InChI
InChI=1S/C11H10N2O/c1-2-5-14-11-4-3-9(7-12)6-10(11)8-13/h3-4,6H,2,5H2,1H3
InChIKey
KSXNPUVHMJJDNJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Propoxyisophthalonitrile
CAS: 1229019-33-3
CID: 58538292
Formula: C11H10N2O
MW: 186.21
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight186.21
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass186.079312947
Monoisotopic Mass186.079312947
Topological Polar Surface Area56.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity270
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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