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191-07-1 molecular structure
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coronene

ChemBase ID: 110151
Molecular Formular: C24H12
Molecular Mass: 300.35208
Monoisotopic Mass: 300.09390038
SMILES and InChIs

SMILES:
c1cc2c3c4c1ccc1c4c4c(cc1)ccc1c4c3c(cc2)cc1
Canonical SMILES:
c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1
InChI:
InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H
InChIKey:
VPUGDVKSAQVFFS-UHFFFAOYSA-N

Cite this record

CBID:110151 http://www.chembase.cn/molecule-110151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
coronene
IUPAC Traditional name
coronene
Synonyms
Coronene
[6]circulene
X1001757-9
superbenzene
CORONENE
晕苯
CAS Number
191-07-1
EC Number
205-881-7
MDL Number
MFCD00004134
Beilstein Number
658468
PubChem SID
24860308
24892207
24893062
162095787
PubChem CID
9115
CHEBI ID
29863
Chemspider ID
8761
KEGG ID
C19375
Wikipedia Title
Coronene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.9368606  LogD (pH = 7.4) 5.9368606 
Log P 5.9368606  Molar Refractivity 98.7012 cm3
Polarizability 46.28421 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
0.14 μg/L in water expand Show data source
very soluble: benzene, toluene, hexane ,
and ethers, sparingly soluble in ethanol
expand Show data source
Apperance
white or pale yellow powder expand Show data source
Melting Point
428 °C(lit.) expand Show data source
438°C expand Show data source
Boiling Point
525 °C(lit.) expand Show data source
525°C expand Show data source
RTECS
GM5400000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
R:45 expand Show data source
R10 R20/21/22 expand Show data source
Safety Statements
S:28-36/37/39-45-53 expand Show data source
S45 expand Show data source
Main Hazard
flammable expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Grade
BCR® certified Reference Material expand Show data source
Certificate of Analysis
Download expand Show data source
Purified By
sublimation expand Show data source
Empirical Formula (Hill Notation)
C24H12 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213932 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 335355 external link
Application
An n-channel organic semiconductor.1
Used to synthesize MBE-grown layered superconductors.
Packaging
100, 500 mg in glass bottle
Sigma Aldrich - C84801 external link
Packaging
100, 500 mg in glass bottle
Sigma Aldrich - BCR272 external link
Legal Information
BCR is a registered trademark of European Commission

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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