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100900-16-1 molecular structure
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1,4-dihydrochrysene-1,4-dione

ChemBase ID: 104177
Molecular Formular: C18H10O2
Molecular Mass: 258.2708
Monoisotopic Mass: 258.06807956
SMILES and InChIs

SMILES:
O=C1C=CC(=O)c2c1ccc1c3ccccc3ccc21
Canonical SMILES:
O=C1C=CC(=O)c2c1ccc1c2ccc2c1cccc2
InChI:
InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H
InChIKey:
UORKIKBNUWJNJF-UHFFFAOYSA-N

Cite this record

CBID:104177 http://www.chembase.cn/molecule-104177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dihydrochrysene-1,4-dione
IUPAC Traditional name
chrysene-1,4-dione
Synonyms
Chrysene-1,4-dione
1-4-CHRYSENEQUINONE
CAS Number
100900-16-1
PubChem SID
162091062
PubChem CID
180933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02154984 external link Add to cart Please log in.
Data Source Data ID
PubChem 180933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.189772  H Acceptors
H Donor LogD (pH = 5.5) 3.4732714 
LogD (pH = 7.4) 3.4732664  Log P 3.4732714 
Molar Refractivity 79.0836 cm3 Polarizability 31.990417 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02154984 external link
(Chrysene-1,4-dione)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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