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1,2-Naphthoquinone

CAT: 0127-OR7330Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
524-42-5
Synonyms
1,2-Naphthalenedione
MDL Number
MFCD00001698
Purity
=95%
Smiles
O=C1C=Cc2ccccc2C1=O

Chemical Information

1,2-Naphthoquinone

1,2-naphthoquinone is the parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles. It has a role as a carcinogenic agent and an aryl hydrocarbon receptor agonist. It derives from a hydride of a naphthalene.

CAS Number524-42-5
PubChem CID10667
IUPAC Namenaphthalene-1,2-dione
Molecular FormulaC10H6O2
Molecular Weight158.15
XLogP1.5
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity253
SMILES
C1=CC=C2C(=C1)C=CC(=O)C2=O
InChI
InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
InChIKey
KETQAJRQOHHATG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Naphthoquinone
CAS: 524-42-5
CID: 10667
Formula: C10H6O2
MW: 158.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.15
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass158.036779430
Monoisotopic Mass158.036779430
Topological Polar Surface Area34.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity253
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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