Basic information
- CAS
79-49-2- Standard SMILES
O=C(C(Br)Br)C(Br)(Br)Br- InChIKey
OEQPNRAFDGLBAW-UHFFFAOYSA-N- Molecular formula
- C3HBr5O
- Average molar mass
- 452.56 g/mol
- Monoisotopic mass
- 447.59443
Names & identifiers
- Preferred name
- Pentabromoacetone
- IUPAC
- 1,1,1,3,3-pentabromopropan-2-one
- English name
- pentabromoacetone
- Molecular formula
- Br3CCOCHBr2
- Molecular weight
- 0
Names & synonyms
Pentabromoacetone79-49-2FL257I110YDTXSID10229487RefChem:171288DTXCID301519781,1,1,3,3-Pentabromo-2-propanone1,1,1,3,3-pentabromopropan-2-onePentabromacetonUNII-FL257I110YPropanone, pentabromo-2-Propanone, 1,1,1,3,3-pentabromo-
Show more names
PENTABROMOPROPANONEPENTABROMO-2-PROPANONEPENTABROMOACETONE [MI]SCHEMBL28109152-PROPANONE, PENTABROMO-1,1,3,3,3-PENTABROMOACETONEQ27278046
Database identifiers
- CAS
79-49-2- PubChem CID
- 65579
- DTXSID
DTXSID10229487- UNII
- FL257I110Y
- Nikkaji
- J4.232C
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 114
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Ketones
Physical DescriptionSolid with a penetrating odor; [Merck Index]
Physicochemical properties
- Melting point
- 76 ° · 76° (sublimes above mp)
- Density
- 3.0584 · 3.0584 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- FDA UNII
- 257 I110Y · FL257I110Y
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummarySee Hexachloroacetone.
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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