Basic information
- CAS
101858-31-5- Standard SMILES
CC(=O)CCC(=O)CC(O)(C(F)(F)F)C(F)(F)F- InChIKey
YAQPNPYBHOXZOJ-UHFFFAOYSA-N- Molecular formula
- C9H10F6O3
- Average molar mass
- 280.16 g/mol
- Monoisotopic mass
- 280.05341315
Names & identifiers
- Preferred name
- 2,5-Octanedione, 7-hydroxy-8,8,8-trifluoro-7-trifluoromethyl-
- IUPAC
- 8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octane-2,5-dione
- English name
- 8,8,8-Trifluoro-7-hydroxy-7-(trifluoromethyl)-2,5-octanedione
- Molecular formula
- C9H10F6O3
- Molecular weight
- 280.16
Names & synonyms
101858-31-52,5-OCTANEDIONE, 7-HYDROXY-8,8,8-TRIFLUORO-7-TRIFLUOROMETHYL-7-Hydroxy-8,8,8-trifluoro-7-trifluoromethyl-2,5-octanedione8,8,8-Trifluoro-7-hydroxy-7-trifluoromethyl-2,5-octadioneDTXSID00144276RefChem:247733DTXCID80667678,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octane-2,5-dioneNSC6642618,8,8-Trifluoro-7-hydroxy-7-(trifluoromethyl)-2,5-octanedioneCHEMBL1993370NSC-664261
Show more names
NCI60_0221372,5-Octanedione, 8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)-
Database identifiers
- CAS
101858-31-5- PubChem CID
- 59062
- DTXSID
DTXSID00144276- ChEMBL
CHEMBL1993370- Nikkaji
- J86.718G
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Boiling point
- 311.5 · 311.5±37.0 °C(Predicted)
- Density
- 1.389 · 1.389±0.06 g/cm3(Predicted)
- pka
- 8.89 · 8.89±0.29(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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