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Molecule
Benzopinacol
CAS: 464-72-2 · C26H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 464-72-2
- Molecular Formula
- C26H22O2
- Molecular Mass
- 366.46 g/mol
Identifiers
CAS Registry Number
464-72-2
SMILES
OC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChI Key
MFEWNFVBWPABCX-UHFFFAOYSA-N
InChI
InChI=1S/C26H22O2/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,27-28H
Names and Synonyms
- Benzopinacol Common Name
- 1,2-Ethanediol, 1,1,2,2-tetraphenyl- Synonym
- Benzopinacol Synonym
- 1,1,2,2-Tetraphenyl-1,2-ethanediol Synonym
- Benzopinacone Synonym
- Benzpinacone Synonym
- α,α′-Bibenzhydrol Synonym
- Tetraphenylethylene glycol Synonym
- Benzpinacol Synonym
- Tetraphenyl-1,2-ethanediol Synonym
- Benzophenone pinacol Synonym
- 1,1,2,2-Tetraphenylethylene glycol Synonym
- NSC 120377 Synonym
- NSC 1973 Synonym
- 1,1,2,2-Tetraphenyl-1,2-ethandiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.46 g/mol | CAS Common Chemistry |
| 366.46000000000004 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.24 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | OC(C=1C=CC=CC1)(C=2C=CC=CC2)C(O)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H22O2/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,27-28H | CAS Common Chemistry |
| InChI Key | InChIKey=MFEWNFVBWPABCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | Benzopinacol | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.8586000000000045 | RDKit |
| 4.8586 | RDKit | |
| 4.54 | chempirical lib | |
| Molar Refractivity | 111.7656 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 366.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
External Resources
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MW = 366.46 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
