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2,4-Dihydroxyphenyl Benzyl Ketone
CAS: 3669-41-8 | C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3669-41-8
Molecular Formula:
C14H12O3
Molecular Mass:
228.25 g/mol
Names and Synonyms:
2,4-Dihydroxyphenyl Benzyl Ketone
Ethanone, 1-(2,4-dihydroxyphenyl)-2-phenyl-
Acetophenone, 2′,4′-dihydroxy-2-phenyl-
1-(2,4-Dihydroxyphenyl)-2-phenylethanone
2,4-Dihydroxydeoxybenzoin
2′,4′-Dihydroxy-2-phenylacetophenone
2,4-Dihydroxyphenyl benzyl ketone
4-(Phenylacetyl)resorcinol
ω-Phenylresacetophenone
2,4-Dihydroxydesoxybenzoin
NSC 105542
Benzyl 2,4-dihydroxyphenyl ketone
1-(2,4-Dihydroxyphenyl)-2-phenylethan-1-one
Identifiers:
SMILES:
O=C(Cc1ccccc1)c1ccc(O)cc1O
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
Key Properties
Boiling Point
192-194 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
115 °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 | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999999 g/mol | RDKit | |
| 228.078644244 g/mol | RDKit | |
| Boiling Point | 192-194 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 64.24810000000004 | RDKit |
