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4-(Trifluoromethoxy)Benzenemethanol
CAS: 1736-74-9 | C8H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1736-74-9
Molecular Formula:
C8H7F3O2
Molecular Mass:
192.14 g/mol
Names and Synonyms:
4-(Trifluoromethoxy)Benzenemethanol
Benzenemethanol, 4-(trifluoromethoxy)-
Benzyl alcohol, p-(trifluoromethoxy)-
4-(Trifluoromethoxy)benzenemethanol
4-Trifluoromethoxybenzyl alcohol
[4-(Trifluoromethoxy)phenyl]methanol
Identifiers:
SMILES:
OCc1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
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 |
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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 | 192.14 g/mol | CAS Common Chemistry |
| 192.13599999999997 g/mol | RDKit | |
| 192.039814124 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC1=CC=C(C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLSOZAOCYJDPKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethoxy)benzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.0774999999999997 | RDKit |
| Molar Refractivity | 39.04780000000002 | RDKit |
