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Molecule
2,4-Dihydroxyphenyl Benzyl Ketone
CAS: 3669-41-8 · C14H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3669-41-8
- Molecular Formula
- C14H12O3
- Molecular Mass
- 228.25 g/mol
Identifiers
CAS Registry Number
3669-41-8
SMILES
O=C(Cc1ccccc1)c1ccc(O)cc1O
InChI Key
VFQKAJVKZKHVPD-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3/c15-11-6-7-12(14(17)9-11)13(16)8-10-4-2-1-3-5-10/h1-7,9,15,17H,8H2
Names and Synonyms
- 2,4-Dihydroxyphenyl Benzyl Ketone Systematic Name
- Ethanone, 1-(2,4-dihydroxyphenyl)-2-phenyl- Synonym
- Acetophenone, 2′,4′-dihydroxy-2-phenyl- Synonym
- 1-(2,4-Dihydroxyphenyl)-2-phenylethanone Synonym
- 2,4-Dihydroxydeoxybenzoin Synonym
- 2′,4′-Dihydroxy-2-phenylacetophenone Synonym
- 2,4-Dihydroxyphenyl benzyl ketone Synonym
- 4-(Phenylacetyl)resorcinol Synonym
- ω-Phenylresacetophenone Synonym
- 2,4-Dihydroxydesoxybenzoin Synonym
- NSC 105542 Synonym
- Benzyl 2,4-dihydroxyphenyl ketone Synonym
- 1-(2,4-Dihydroxyphenyl)-2-phenylethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999999 g/mol | RDKit | |
| 228.247 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1O)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c15-11-6-7-12(14(17)9-11)13(16)8-10-4-2-1-3-5-10/h1-7,9,15,17H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VFQKAJVKZKHVPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | 2,4-Dihydroxyphenyl benzyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.5232000000000014 | RDKit |
| 2.5232 | RDKit | |
| Molar Refractivity | 64.24810000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 228.078644244 g/mol | RDKit |
| Boiling Point | 192-194 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 228.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O3.
