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3-(Trifluoromethyl)Benzenepropanol
CAS: 78573-45-2 | C10H11F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78573-45-2
Molecular Formula:
C10H11F3O
Molecular Mass:
204.19 g/mol
Names and Synonyms:
3-(Trifluoromethyl)Benzenepropanol
Benzenepropanol, 3-(trifluoromethyl)-
3-(Trifluoromethyl)benzenepropanol
3-[3-(Trifluoromethyl)phenyl]propan-1-ol
3-(3′-Trifluoromethylphenyl)propan-1-ol
3-[3-(Trifluoromethyl)phenyl]propanol
Identifiers:
SMILES:
OCCCc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2
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 | 204.19 g/mol | CAS Common Chemistry |
| 204.19099999999995 g/mol | RDKit | |
| 204.076199632 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(C1)CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QWXKQVIMGVVIBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzenepropanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.630300000000001 | RDKit |
| Molar Refractivity | 46.85080000000003 | RDKit |
