1,4-Chrysenedione
Basic information
- CAS
100900-16-1- Standard SMILES
O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21- InChIKey
UORKIKBNUWJNJF-UHFFFAOYSA-N- Molecular formula
- C18H10O2
- Average molar mass
- 258.3 g/mol
- Monoisotopic mass
- 258.06807956
Overview
Chrysene-1,4-dione is a member of phenanthrenes.
Names & identifiers
- Preferred name
- 1,4-Chrysenedione
- IUPAC
- chrysene-1,4-dione
- English name
- 1,4-Chrysenequinone
- Molecular formula
- C18H10O2
- Molecular weight
- 258.27
Names & synonyms
100900-16-11,4-ChrysenedioneDTXSID90143571RefChem:1053228DTXCID20660621,4-ChrysenequinoneChrysene-1,4-dione1-4-CHRYSENEQUINONEChrysene-1,4-quinoneMFCD00009941CHEMBL4212151,4-dihydrochrysene-1,4-dione
Show more names
93.0%(LC)Chrysene-14-Chrysenequinone1,4-Chrysenequinone >1,4-Chrysenequinone - [C94514]1,4-Chrysenequinone, 10 mM in DMSOinhibit,1,4-Chrysenequinone,Inhibitor,Aryl Hydrocarbon Receptor,AhR,1,4Chrysenequinone,1,4 Chrysenequinone
1,4-Chrysenedione #Prestwick0_000615Prestwick1_000615Prestwick2_000615Prestwick3_000615BSPBio_000550SCHEMBL893374SPBio_002769
Database identifiers
- CAS
100900-16-1- PubChem CID
- 180933
- DTXSID
DTXSID90143571- ChEMBL
CHEMBL421215- ChEBI
CHEBI:94533- Nikkaji
- J315.268E
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 464
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 210 · 210-212 °C(lit.)
- Boiling point
- 499.5 · 499.5±45.0 °C(Predicted)
- Density
- 1.353 · 1.353±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform (Slightly, Sonicated), Ethyl Acetate (Very Slightly, Sonicated)
- form
- Solid
- color
- Orange to Dark Orange
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- Hazard Codes
- Xn
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hs_code
- 2914.69.9000
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
Uses1,4-Chrysenequinone, is a polycyclic aromatic quinone, that can act as an activator of aryl hydrocarbon receptor (AhR).
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Chrysene-1,4-dione is a member of phenanthrenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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