1,3,6,8(2H,7H)-Pyrenetetrone, 2,7-dibromo-
Basic information
- CAS
68516-49-4- Standard SMILES
O=C1c2ccc3c4c(ccc(c24)C(=O)C1Br)C(=O)C(Br)C3=O- InChIKey
IRGKJPHTQIWQTD-UHFFFAOYSA-N- Molecular formula
- C16H6Br2O4
- Average molar mass
- 422.02 g/mol
- Monoisotopic mass
- 419.86328
Names & identifiers
- Preferred name
- 1,3,6,8(2H,7H)-Pyrenetetrone, 2,7-dibromo-
- IUPAC
- 2,7-dibromopyrene-1,3,6,8-tetrone
- English name
- 2,7-Dibromo-1,3,6,8(2H,7H)-pyrenetetrone
- Molecular formula
- C16H6Br2O4
- Molecular weight
- 422.02
Names & synonyms
68516-49-41,3,6,8(2H,7H)-Pyrenetetrone, 2,7-dibromo-EINECS 271-156-72,7-Dibromo-1,3,6,5-pyrenetetraoneDTXSID6071580RefChem:412710DTXCID20460462,7-dibromopyrene-1,3,6,8-tetrone2,7-Dibromopyrene-1,3,6,8(2H,7H)-tetrone2,7-DIBROMO-1,3,6,8(2H,7H)-PYRENETETRONETSCASCHEMBL9458960
Show more names
NDSLTSCA NDSL6,8(2h,7h)-pyrenetetrone,2,7-dibromo-32,7-dibromo-1,2,3,6,7,8-hexahydropyrene-1,3,6,8-tetraone
SCHEMBL29387439DB-081024NS000366202,7-di-bromo-1,2,3,6,7 ,8-hexahydro-1,3,6,8-tetraoxopyrene
Database identifiers
- CAS
68516-49-4- PubChem CID
- 110408
- DTXSID
DTXSID6071580- EC Number
- 271-156-7
- Nikkaji
- J332.470B
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 68.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 501
Physicochemical properties
- Boiling point
- 628.2 · 628.2±55.0 °C(Predicted)
- Density
- 2.148 · 2.148±0.06 g/cm3(Predicted)
- pka
- 2.44 · 2.44±0.40(Predicted)
- EPA Substance Registry System
- 1 · 1,3,6,8(2H,7H)-Pyrenetetrone, 2,7-dibromo- (68516-49-4)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3,6,8(2H,7H)-Pyrenetetrone, 2,7-dibromo-: INACTIVE
Related reactions
1 records
Compound notes
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