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Chloranil for Synthesis

CAT: 0459-027671Size: 250 gDry Ice: NoHazardous: No
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CAT#:0459-027671Size:250 g
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CAS Number
118-75-2

Chemical Information

Chloranil

Tetrachloro-1,4-benzoquinone is a member of the class of 1,4-benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines. It has a role as a metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is a member of 1,4-benzoquinones and an organochlorine compound.

CAS Number118-75-2
PubChem CID8371
IUPAC Name2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
Molecular FormulaC6Cl4O2
Molecular Weight245.9
XLogP3.4
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity277
SMILES
C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl
InChI
InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
InChIKey
UGNWTBMOAKPKBL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chloranil
CAS: 118-75-2
CID: 8371
Formula: C6Cl4O2
MW: 245.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight245.9
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass245.862290
Monoisotopic Mass243.865240
Topological Polar Surface Area34.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity277
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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