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Molecule
4-(Trifluoromethoxy)Phenol
CAS: 828-27-3 · C7H5F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 828-27-3
- Molecular Formula
- C7H5F3O2
- Molecular Mass
- 178.11 g/mol
Identifiers
CAS Registry Number
828-27-3
SMILES
Oc1ccc(OC(F)(F)F)cc1
InChI Key
WDRJNKMAZMEYOF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3O2/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
Names and Synonyms
- 4-(Trifluoromethoxy)Phenol Synonym
- Phenol, 4-(trifluoromethoxy)- Synonym
- Phenol, p-(trifluoromethoxy)- Synonym
- 4-(Trifluoromethoxy)phenol Synonym
- p-(Trifluoromethoxy)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.11 g/mol | CAS Common Chemistry |
| 178.109 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3O2/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H | CAS Common Chemistry |
| InChI Key | InChIKey=WDRJNKMAZMEYOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethoxy)phenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.2908 | RDKit |
| Molar Refractivity | 34.78980000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 178.02416406 g/mol | RDKit |
| Boiling Point | 90 °C @ 4.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 178.11 g/mol. Edit any field — others recompute live.
