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Molecule
4,6-Dibenzoylresorcinol
CAS: 3088-15-1 · C20H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3088-15-1
- Molecular Formula
- C20H14O4
- Molecular Mass
- 318.33 g/mol
Identifiers
CAS Registry Number
3088-15-1
SMILES
O=C(c1ccccc1)c1cc(C(=O)c2ccccc2)c(O)cc1O
InChI Key
GOZHNJTXLALKRL-UHFFFAOYSA-N
InChI
InChI=1S/C20H14O4/c21-17-12-18(22)16(20(24)14-9-5-2-6-10-14)11-15(17)19(23)13-7-3-1-4-8-13/h1-12,21-22H
Names and Synonyms
- 4,6-Dibenzoylresorcinol Synonym
- Methanone, 1,1′-(4,6-dihydroxy-1,3-phenylene)bis[1-phenyl- Synonym
- Resorcinol, 4,6-dibenzoyl- Synonym
- Methanone, (4,6-dihydroxy-1,3-phenylene)bis[phenyl- Synonym
- 1,1′-(4,6-Dihydroxy-1,3-phenylene)bis[1-phenylmethanone] Synonym
- 4,6-Dibenzoylresorcinol Synonym
- 5-Benzoyl-2,4-dihydroxybenzophenone Synonym
- 1,3-Dibenzoyl-4,6-dihydroxybenzene Synonym
- (4,6-dihydroxy-1,3-phenylene)bis(phenylmethanone) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.33 g/mol | CAS Common Chemistry |
| 318.32800000000003 g/mol | RDKit | |
| 318.328 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C=C(C(O)=CC2O)C(=O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O4/c21-17-12-18(22)16(20(24)14-9-5-2-6-10-14)11-15(17)19(23)13-7-3-1-4-8-13/h1-12,21-22H | CAS Common Chemistry |
| InChI Key | InChIKey=GOZHNJTXLALKRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4,6-Dibenzoylresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| 74.6 Ų | RDKit | |
| LogP | 3.5598000000000014 | RDKit |
| 3.5598 | RDKit | |
| Molar Refractivity | 89.52060000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 318.08920892799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 318.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H14O4.
