4,4,4-Trifluoro-1-(furan-2-yl)-3-(trifluoromethyl)butane-1,3-diol
Basic information
- CAS
100991-87-5- Standard SMILES
OC(CC(O)(C(F)(F)F)C(F)(F)F)c1ccco1- InChIKey
GTTCBZHGVSTRQO-UHFFFAOYSA-N- Molecular formula
- C9H8F6O3
- Average molar mass
- 278.15 g/mol
- Monoisotopic mass
- 278.03776309
Names & identifiers
- Preferred name
- 4,4,4-Trifluoro-1-(furan-2-yl)-3-(trifluoromethyl)butane-1,3-diol
- IUPAC
- 4,4,4-trifluoro-1-(furan-2-yl)-3-(trifluoromethyl)butane-1,3-diol
- English name
- 1,3-Butanediol, 1-(2-furyl)-4,4,4-trifluoro-3-trifluoromethyl-
- Molecular formula
- C9H8F6O3
- Molecular weight
- 278.15
Names & synonyms
100991-87-54,4,4-trifluoro-1-(furan-2-yl)-3-(trifluoromethyl)butane-1,3-diolDTXSID10905875RefChem:1069302DTXCID1013349761,3-BUTANEDIOL, 1-(2-FURYL)-4,4,4-TRIFLUORO-3-TRIFLUOROMETHYL-alpha-(2-Hydroxy-3,3,3-trifluoro-2-trifluoromethylpropyl)-2-furanmethanolalpha-(2-Hydroxy-3,3,3-trifluoro-2-trifluoromethylpropyl)furfuryl alcoholFurfuryl alcohol, alpha-(2-hydroxy-3,3,3-trifluoro-2-trifluoromethylpropyl)-4,4,4-trifluoro-1-furan-2-yl-3-(trifluoromethyl)butane-1,3-diol1,3-Butanediol, 4,4,4-trifluoro-1-(2-furanyl)-3-(trifluoromethyl)-
Database identifiers
- CAS
100991-87-5- PubChem CID
- 58140
- DTXSID
DTXSID10905875- Nikkaji
- J64.639C
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 53.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 273
Physicochemical properties
- Boiling point
- 266.8 · 266.8±40.0 °C(Predicted)
- Density
- 1.518 · 1.518±0.06 g/cm3(Predicted)
- pka
- 9.39 · 9.39±0.29(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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