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p-Benzoquinone-13C6

CAT: 0572-TRC-B206584-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B206584-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
153001-29-7
Synonyms
1,4-Benzoquinone-13C6; 1,4-Cyclohexadienedione-13C6; 1,4-Dione-2,5-cyclohexadiene-13C6; Quinone-13C6; p-Quinone-13C6;
Hazard Statement
Flammable solid; UN number: UN2587; Packing Group: II
Purity
>95% (HPLC)
Smiles
O=[13C]([13C]([H])=[13C]1[H])[13C]([H])=[13C]([H])[13C]1=O
Molecular Formula
13C6H4O2
Molecular Weight
114.05
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

p-Benzoquinone-13C6
CAS Number153001-29-7
PubChem CID169434125
IUPAC Name(1,2,3,4,5,6-13C6)cyclohexa-2,5-diene-1,4-dione
Molecular FormulaC6H4O2
Molecular Weight114.051
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
[13CH]1=[13CH][13C](=O)[13CH]=[13CH][13C]1=O
InChI
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
AZQWKYJCGOJGHM-IDEBNGHGSA-N
Chemical Structure
2D Structure
2D structure of p-Benzoquinone-13C6
CAS: 153001-29-7
CID: 169434125
Formula: C6H4O2
MW: 114.051
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight114.051
XLogP30.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass114.04125838
Monoisotopic Mass114.04125838
Topological Polar Surface Area34.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity149
Isotope Atom Count6
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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