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Molecule
1-(2-Hydroxyphenyl)-3-Phenyl-1,3-Propanedione
CAS: 1469-94-9 · C15H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1469-94-9
- Molecular Formula
- C15H12O3
- Molecular Mass
- 240.26 g/mol
Identifiers
CAS Registry Number
1469-94-9
SMILES
O=C(CC(=O)c1ccccc1O)c1ccccc1
InChI Key
OABFIJGAEVKMJP-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-9,16H,10H2
Names and Synonyms
- 1-(2-Hydroxyphenyl)-3-Phenyl-1,3-Propanedione Systematic Name
- 1,3-Propanedione, 1-(2-hydroxyphenyl)-3-phenyl- Synonym
- 1,3-Propanedione, 1-(o-hydroxyphenyl)-3-phenyl- Synonym
- 1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione Synonym
- 2-o-Hydroxybenzoylacetophenone Synonym
- 2′-Hydroxydibenzoylmethane Synonym
- α-Benzoyl-2-hydroxyacetophenone Synonym
- NSC 31881 Synonym
- NSC 631975 Synonym
- 1-(2′-Hydroxyphenyl)-3-phenylpropane-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.26 g/mol | CAS Common Chemistry |
| 240.258 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)CC(=O)C=2C=CC=CC2O | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-9,16H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OABFIJGAEVKMJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | 1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 2.847900000000001 | RDKit |
| 2.8479 | RDKit | |
| Molar Refractivity | 67.82680000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 240.078644244 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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200 ppm
180
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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.
External Resources
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MW = 240.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O3.
