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Edaravone Impurity 2

CAT: 1299-RM-E042228-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E042228-04Size:100 mg
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CAS Number
674-82-8
Synonyms
4-methyleneoxetan-2-one
Molecular Formula
C4H4O2
Molecular Weight
84.07
Target Alternative Name
Edaravone
Product Name Synonym
4-methyleneoxetan-2-one

Chemical Information

Diketene

Diketene, stabilized appears as a colorless liquid with a disagreeable odor. Slightly less dense than water. Irritates skin and eyes. Used to make paints and pharmaceuticals.

CAS Number674-82-8
PubChem CID12661
IUPAC Name4-methylideneoxetan-2-one
Molecular FormulaC4H4O2
Molecular Weight84.07
XLogP0.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count6
Formal Charge0
Complexity104
SMILES
C=C1CC(=O)O1
InChI
InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2
InChIKey
WASQWSOJHCZDFK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diketene
CAS: 674-82-8
CID: 12661
Formula: C4H4O2
MW: 84.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight84.07
XLogP30.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass84.021129366
Monoisotopic Mass84.021129366
Topological Polar Surface Area26.3 Ų
Heavy Atom Count6
Formal Charge0
Complexity104
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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