3-(2,2,2-Trifluoroethyl)phenol
Basic information
- CAS
161611-53-6- Standard SMILES
Oc1cccc(CC(F)(F)F)c1- InChIKey
NVLPKNPGWGKEMW-UHFFFAOYSA-N- Molecular formula
- C8H7F3O
- Average molar mass
- 176.14 g/mol
- Monoisotopic mass
- 176.04489933
Names & identifiers
- Preferred name
- 3-(2,2,2-Trifluoroethyl)phenol
- IUPAC
- 3-(2,2,2-trifluoroethyl)phenol
- English name
- 3-(2,2,2-Trifluoroethyl)phenol
- Molecular formula
- C8H7F3O
- Molecular weight
- 176.14
Names & synonyms
3-(2,2,2-trifluoroethyl)phenol161611-53-6DTXSID00357107RefChem:273363DTXCID70308166Enamine_005996alpha-trifluoromethyl-m-cresolSCHEMBL3923264SCHEMBL7188782NVLPKNPGWGKEMW-UHFFFAOYSA-NHMS1411G05MFCD00188832
Show more names
Phenol, 3-(2,2,2-trifluoroethyl)-
AKOS000521209AB04490AT36943SY327026EN300-6413595Z56804861
Database identifiers
- CAS
161611-53-6- PubChem CID
- 843705
- DTXSID
DTXSID00357107- Nikkaji
- J3.389.027C
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Boiling point
- 193.9 · 193.9±40.0 °C(Predicted)
- Density
- 1.285 · 1.285±0.06 g/cm3(Predicted)
- pka
- 9.63 · 9.63±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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