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363-03-1 molecular structure
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2-phenylcyclohexa-2,5-diene-1,4-dione

ChemBase ID: 104505
Molecular Formular: C12H8O2
Molecular Mass: 184.19072
Monoisotopic Mass: 184.0524295
SMILES and InChIs

SMILES:
O=C1C=CC(=O)C(=C1)c1ccccc1
Canonical SMILES:
O=C1C=CC(=O)C=C1c1ccccc1
InChI:
InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
InChIKey:
RLQZIECDMISZHS-UHFFFAOYSA-N

Cite this record

CBID:104505 http://www.chembase.cn/molecule-104505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylcyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
2-phenylcyclohexa-2,5-diene-1,4-dione
Synonyms
PHENYLQUINONE
PHENYLBENZOQUINONE
Phenyl-p-benzoquinone
PHENYL-p-QUINONE
CAS Number
363-03-1
EC Number
206-654-5
PubChem SID
162091728
PubChem CID
9688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6922016  LogD (pH = 7.4) 2.6922016 
Log P 2.6922016  Molar Refractivity 55.4809 cm3
Polarizability 20.377937 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-115°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
DK6650000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02156203 external link
Purity: 95%
Yellow crystals
MP Biomedicals - 05225976 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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