(1S,2R)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]cyclohexa-3,5-diene-1,2-diol
Basic information
- CAS
499202-16-3- Standard SMILES
O[C@@H]1C([C@H](O)C(F)(F)F)=CC=C[C@@H]1O- InChIKey
SPDFZRSXBADNDT-XVMARJQXSA-N- Molecular formula
- C8H9F3O3
- Average molar mass
- 210.15 g/mol
Names & identifiers
- Preferred name
- (1S,2R)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]cyclohexa-3,5-diene-1,2-diol
- IUPAC
- (1S,2R)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]cyclohexa-3,5-diene-1,2-diol
- English name
- 3,5-Cyclohexadiene-1,2-diol, 3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-, (1S,2R)- (9CI)
- Molecular formula
- C8H9F3O3
- Molecular weight
- 210.15
Names & synonyms
3,5-Cyclohexadiene-1,2-diol, 3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-, (1S,2R)-3,5-Cyclohexadiene-1,2-diol, 3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-, (1S,2R)- (9CI)
Database identifiers
- CAS
499202-16-3
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Melting point
- 275 · 275-278 °C (decomp)(Solv: ethyl acetate (141-78-6))
- Boiling point
- 331.9 · 331.9±42.0 °C(Predicted)
- Density
- 1.562 · 1.562±0.06 g/cm3(Predicted)
- pka
- 12.1 · 12.10±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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