Basic information
- CAS
149068-60-0- Standard SMILES
FC(F)(F)C(F)(F)C(F)(F)C(Cc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F- InChIKey
XNXSDDUAQKULBW-UHFFFAOYSA-N- Molecular formula
- C13H6BrF13
- Average molar mass
- 489.07 g/mol
- Monoisotopic mass
- 487.94453
Names & identifiers
- Preferred name
- 1-Bromo-4-(1H,1H-perfluoro-2,2-dimethylpentyl)benzene
- IUPAC
- 1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene
- English name
- 1-BROMO-4-(1H,1H-PERFLUORO-2,2-DIMETHYLPENTYL)BENZENE
- Molecular formula
- C13H6BrF13
- Molecular weight
- 489.07
Names & synonyms
149068-60-01-BROMO-4-(1H,1H-PERFLUORO-2,2-DIMETHYLPENTYL)BENZENE1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzeneXNXSDDUAQKULBW-UHFFFAOYSA-NSCHEMBL6765344DTXSID30895688NS00110055Benzene, 1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-
Database identifiers
- CAS
149068-60-0- PubChem CID
- 10719829
- DTXSID
DTXSID30895688- Nikkaji
- J1.076.587K
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 494
Experimental & physicochemical properties
PFAS
PFAS -> Other/unspecified
PFAS -> OECD Category
Physicochemical properties
- Boiling point
- 237.4 · 237.4±40.0 °C(Predicted)
- Density
- 1.674 · 1.674±0.06 g/cm3(Predicted)
- EPA Substance Registry System
- 1 · 1-Bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene (149068-60-0)
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
Suppliers3 total
Albany Molecular Research[email protected]
FLUOROUS[email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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