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(+)-2,2,2-Trifluoro-1-(9-Anthryl)Ethanol
CAS: 60646-30-2 | C16H11F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60646-30-2
Molecular Formula:
C16H11F3O
Molecular Mass:
276.26 g/mol
Names and Synonyms:
(+)-2,2,2-Trifluoro-1-(9-Anthryl)Ethanol
9-Anthracenemethanol, α-(trifluoromethyl)-, (αS)-
9-Anthracenemethanol, α-(trifluoromethyl)-, (S)-
(αS)-α-(Trifluoromethyl)-9-anthracenemethanol
Pirkle's Alcohol
(S)-(+)-1-(9-Anthryl)-2,2,2-trifluoroethanol
(+)-2,2,2-Trifluoro-1-(9-anthryl)ethanol
(S)-2,2,2-Trifluoro-1-(9-anthracenyl)ethanol
(+)-1-(9-Anthryl)-2,2,2-trifluoroethanol
(S)-1-(9-Anthryl)-2,2,2-trifluoro-1-ethanol
(S)-1-(Anthracen-9-yl)-2,2,2-trifluoroethanol
(S)-1-(Anthracen-10-yl)-2,2,2-trifluoroethanol
(S)-2,2,2-Trifluoro-1-(9-anthryl)ethanol
(S)-1-(9-Anthryl)-2,2,2-trifluoroethanol
(1S)-1-(9-Anthryl)-2,2,2-trifluoroethanol
(1S)-1-Anthracen-9-yl-2,2,2-trifluoroethanol
Identifiers:
SMILES:
O[C@@H](c1c2ccccc2cc2ccccc12)C(F)(F)F
InChI:
InChI=1S/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H/t15-/m0/s1
Key Properties
Melting Point
135-136 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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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 | 276.26 g/mol | CAS Common Chemistry |
| 276.25699999999995 g/mol | RDKit | |
| 276.07619963200005 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(O)C=1C=2C=CC=CC2C=C3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ICZHJFWIOPYQCA-HNNXBMFYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | (+)-2,2,2-Trifluoro-1-(9-anthryl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.588700000000002 | RDKit |
| Molar Refractivity | 72.46880000000002 | RDKit |
