Basic information
- CAS
5821-59-0- Standard SMILES
O=C1CC(=O)c2cccc3cccc1c23- InChIKey
VTZCFZARCVFOBV-UHFFFAOYSA-N- Molecular formula
- C13H8O2
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.05242949
Names & identifiers
- Preferred name
- 1H-Phenalene-1,3(2H)-dione
- IUPAC
- phenalene-1,3-dione
- English name
- 1H-phenalene-1,3(2H)-dione
- Molecular formula
- C13H8O2
- Molecular weight
- 196.2
Names & synonyms
1H-Phenalene-1,3(2H)-dione5821-59-0EINECS 227-397-5DTXSID50973775NSC 87590NSC 97257RefChem:79909DTXCID201401219227-397-5phenalene-1,3-dione2,3-dihydro-1H-phenalene-1,3-dioneNSC87590
Show more names
phenalene-1,3-quinoneperi-naphthindandioneperi-Naphthindan-1,3-dione
3-hydroxy-1-phenalenone3-oxidanylphenalen-1-oneNCIOpen2_001765SCHEMBL254908cid_139030BDBM67442VTZCFZARCVFOBV-UHFFFAOYSA-NNSC97257
Database identifiers
- CAS
5821-59-0- PubChem CID
- 79896
- DTXSID
DTXSID50973775- EC Number
- 227-397-5
- Nikkaji
- J13.204G
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 280
Physicochemical properties
- Melting point
- 265 °C · 265 °C (decomp)(Solv: acetic acid (64-19-7))
- Boiling point
- 394.1 · 394.1±22.0 °C(Predicted)
- Density
- 1.347 · 1.347±0.06 g/cm3(Predicted)
- solubility
- soluble in Chloroform, DCM, Methanol
- form
- Solid
- color
- Yellow
- HS Code
- 2914199090 · 2914199090
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
- hs_code
- 2914199090
Chemistry & industry
Applications
Uses2,3-Dihydro-1H-phenalene-1,3-dione is an intermediate in the synthesis of Tribenzo[de,h,kl]naphtho[1,2,3,4-rst]pentaphene (T767600), which is used in nanotechnology in the optical sensing of current dynamics in LED devices.
Suppliers3 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
开封明仁药业有限公司0371-65741762 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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