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(2S)-1,1,2-Triphenyl-1,2-Ethanediol
CAS: 108998-83-0 | C20H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108998-83-0
Molecular Formula:
C20H18O2
Molecular Mass:
290.36 g/mol
Names and Synonyms:
(2S)-1,1,2-Triphenyl-1,2-Ethanediol
1,2-Ethanediol, 1,1,2-triphenyl-, (2S)-
1,2-Ethanediol, 1,1,2-triphenyl-, (S)-
(2S)-1,1,2-Triphenyl-1,2-ethanediol
(S)-1,1,2-Triphenyl-1,2-ethanediol
(2S)-1,1,2-Triphenylethane-1,2-diol
1,2-Ethanediol 1,1,2-triphenyl-, (2S)-
(S)-(-)-1,1,2-Triphenyl-1,2-ethanediol
Identifiers:
SMILES:
O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C20H18O2/c21-19(16-10-4-1-5-11-16)20(22,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19,21-22H/t19-/m0/s1
Key Properties
Melting Point
127-128 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 | 290.36 g/mol | CAS Common Chemistry |
| 290.362 g/mol | RDKit | |
| 290.130679816 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CC=CC1)C(O)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O2/c21-19(16-10-4-1-5-11-16)20(22,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19,21-22H/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GWVWUZJOQHWMFB-IBGZPJMESA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | (2S)-1,1,2-Triphenyl-1,2-ethanediol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.656100000000002 | RDKit |
| Molar Refractivity | 87.28460000000003 | RDKit |
