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3,5-Bis(Trifluoromethyl)Phenol
CAS: 349-58-6 | C8H4F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
349-58-6
Molecular Formula:
C8H4F6O
Molecular Mass:
230.11 g/mol
Names and Synonyms:
3,5-Bis(Trifluoromethyl)Phenol
Phenol, 3,5-bis(trifluoromethyl)-
3,5-Xylenol, α,α,α,α′,α′,α′-hexafluoro-
3,5-Bis(trifluoromethyl)phenol
NSC 88299
Identifiers:
SMILES:
Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
Key Properties
Boiling Point
97.2 °C @ Press: 50 Torr
CAS Common Chemistry
Melting Point
20.4-21.3 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.11 g/mol | CAS Common Chemistry |
| 230.107 g/mol | RDKit | |
| 230.016634068 g/mol | RDKit | |
| Boiling Point | 97.2 °C @ Press: 50 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC(O)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H | CAS Common Chemistry |
| InChI Key | InChIKey=ODSXJQYJADZFJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.4-21.3 °C | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.4298 | RDKit |
| Molar Refractivity | 38.11080000000001 | RDKit |
