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1,4-Benzoquinone

CAT: 0926-FB01020-01Size: 0.1 KgDry Ice: NoHazardous: No
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CAT#:0926-FB01020-01Size:0.1 Kg
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CAS Number
106-51-4
Synonyms
Quinone; 1,4-Cyclohexanedienedione
Smiles
C1=CC (=O) C=CC1=O
Molecular Formula
C6H4O2
Molecular Weight
108.09 g/mol
Controlled
No

Chemical Information

Quinone

1,4-benzoquinone is the simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. It has a role as a cofactor, a mouse metabolite and a human xenobiotic metabolite.

CAS Number106-51-4
PubChem CID4650
IUPAC Namecyclohexa-2,5-diene-1,4-dione
Molecular FormulaC6H4O2
Molecular Weight108.09
XLogP0.2
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity149
SMILES
C1=CC(=O)C=CC1=O
InChI
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
InChIKey
AZQWKYJCGOJGHM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Quinone
CAS: 106-51-4
CID: 4650
Formula: C6H4O2
MW: 108.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight108.09
XLogP30.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass108.021129366
Monoisotopic Mass108.021129366
Topological Polar Surface Area34.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity149
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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