4,5-Dihydropyrene
Basic information
- CAS
6628-98-4- Standard SMILES
c1cc2c3c(c1)ccc1cccc(c13)CC2- InChIKey
WPCIUCNVWJNRCD-UHFFFAOYSA-N- Molecular formula
- C16H12
- Average molar mass
- 204.27 g/mol
- Monoisotopic mass
- 204.09390038
Names & identifiers
- Preferred name
- 4,5-Dihydropyrene
- IUPAC
- 4,5-dihydropyrene
- English name
- 4,5-dihydropyrene
- Molecular formula
- C16H12
- Molecular weight
- 204.27
Names & synonyms
4,5-DihydropyrenePYRENE, 4,5-DIHYDRO-6628-98-4IB4CX83TS2NSC-59790NSC-60067DTXSID20216489RefChem:1069392DTXCID701389804,5-EthanophenanthrenePyrene,5-dihydro-NSC 59790
Show more names
NSC 60067BRN 1868443UNII-IB4CX83TS24-05-00-02418 (Beilstein Handbook Reference)SCHEMBL154911SCHEMBL29706425WPCIUCNVWJNRCD-UHFFFAOYSA-NNSC59790
Database identifiers
- CAS
6628-98-4- PubChem CID
- 23111
- DTXSID
DTXSID20216489- UNII
- IB4CX83TS2
- EC Number
- 106-157-2
- Nikkaji
- J78.798A
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Melting point
- 132 · 132-132.5 °C(Solv: ethanol (64-17-5))
- Boiling point
- 383.4 · 383.4±17.0 °C(Predicted)
- Density
- 1.208 · 1.208±0.06 g/cm3(Predicted)
- CAS DataBase Reference
- 6628 · 6628-98-4
- FDA UNII
- 4 CX83TS2 · IB4CX83TS2
- Comptox DTXSID
- 20216489 · DTXSID20216489
- HS Code
- 2902909000 · 2902909000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- hs_code
- 2902909000
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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