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Molecule
(+)-2,2,2-Trifluoro-1-(9-Anthryl)Ethanol
CAS: 60646-30-2 · C16H11F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60646-30-2
- Molecular Formula
- C16H11F3O
- Molecular Mass
- 276.26 g/mol
Identifiers
CAS Registry Number
60646-30-2
SMILES
O[C@@H](c1c2ccccc2cc2ccccc12)C(F)(F)F
InChI Key
ICZHJFWIOPYQCA-HNNXBMFYSA-N
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
Names and Synonyms
- (+)-2,2,2-Trifluoro-1-(9-Anthryl)Ethanol Systematic Name
- 9-Anthracenemethanol, α-(trifluoromethyl)-, (αS)- Synonym
- 9-Anthracenemethanol, α-(trifluoromethyl)-, (S)- Synonym
- (αS)-α-(Trifluoromethyl)-9-anthracenemethanol Synonym
- Pirkle's Alcohol Synonym
- (S)-(+)-1-(9-Anthryl)-2,2,2-trifluoroethanol Synonym
- (+)-2,2,2-Trifluoro-1-(9-anthryl)ethanol Synonym
- (S)-2,2,2-Trifluoro-1-(9-anthracenyl)ethanol Synonym
- (+)-1-(9-Anthryl)-2,2,2-trifluoroethanol Synonym
- (S)-1-(9-Anthryl)-2,2,2-trifluoro-1-ethanol Synonym
- (S)-1-(Anthracen-9-yl)-2,2,2-trifluoroethanol Synonym
- (S)-1-(Anthracen-10-yl)-2,2,2-trifluoroethanol Synonym
- (S)-2,2,2-Trifluoro-1-(9-anthryl)ethanol Synonym
- (S)-1-(9-Anthryl)-2,2,2-trifluoroethanol Synonym
- (1S)-1-(9-Anthryl)-2,2,2-trifluoroethanol Synonym
- (1S)-1-Anthracen-9-yl-2,2,2-trifluoroethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.26 g/mol | CAS Common Chemistry |
| 276.25699999999995 g/mol | RDKit | |
| 276.257 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 |
| 4.5887 | RDKit | |
| Molar Refractivity | 72.46880000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 276.07619963200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 276.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H11F3O.
