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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
Names and Synonyms:
1-(2-Hydroxyphenyl)-3-Phenyl-1,3-Propanedione
1,3-Propanedione, 1-(2-hydroxyphenyl)-3-phenyl-
1,3-Propanedione, 1-(o-hydroxyphenyl)-3-phenyl-
1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione
2-o-Hydroxybenzoylacetophenone
2′-Hydroxydibenzoylmethane
α-Benzoyl-2-hydroxyacetophenone
NSC 31881
NSC 631975
1-(2′-Hydroxyphenyl)-3-phenylpropane-1,3-dione
Identifiers:
SMILES:
O=C(CC(=O)c1ccccc1O)c1ccccc1
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
Key Properties
Melting Point
88 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.26 g/mol | CAS Common Chemistry |
| 240.258 g/mol | RDKit | |
| 240.078644244 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 |
| LogP | 2.847900000000001 | RDKit |
| Molar Refractivity | 67.82680000000003 | RDKit |
