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Benzarone
CAS: 1477-19-6 | C17H14O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1477-19-6
Molecular Formula:
C17H14O3
Molecular Mass:
266.30 g/mol
Names and Synonyms:
Benzarone
Methanone, (2-ethyl-3-benzofuranyl)(4-hydroxyphenyl)-
Ketone, 2-ethyl-3-benzofuranyl p-hydroxyphenyl
(2-Ethyl-3-benzofuranyl)(4-hydroxyphenyl)methanone
Benzarone
2-Ethyl-3-benzofuranyl p-hydroxyphenyl ketone
2-Ethyl-3-(p-hydroxybenzoyl)benzofuran
2-Ethyl-3-(4-hydroxybenzoyl)benzofuran
2-Ethyl-4′-hydroxy-3-benzoylbenzofuran
Fragivix
L 2197
Fragivil
Benzaron
Fagivil
L 2179-Labaz
NSC 82134
(2-Ethylbenzofuran-3-yl)(4-hydroxyphenyl)methanone
(2-Ethyl-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone
Identifiers:
SMILES:
CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
InChI:
InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3
Key Properties
Melting Point
124.3 °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 | 266.30 g/mol | CAS Common Chemistry |
| 266.29599999999994 g/mol | RDKit | |
| 266.09429430800003 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)C=2C=3C=CC=CC3OC2CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RFRXIWQYSOIBDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.3 °C | CAS Common Chemistry |
| Name | Benzarone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 3.9318000000000026 | RDKit |
| Molar Refractivity | 77.13130000000002 | RDKit |
