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Molecule
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
Identifiers
CAS Registry Number
1477-19-6
SMILES
CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
InChI Key
RFRXIWQYSOIBDI-UHFFFAOYSA-N
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
Names and Synonyms
- Benzarone Synonym
- Methanone, (2-ethyl-3-benzofuranyl)(4-hydroxyphenyl)- Synonym
- Ketone, 2-ethyl-3-benzofuranyl p-hydroxyphenyl Synonym
- (2-Ethyl-3-benzofuranyl)(4-hydroxyphenyl)methanone Synonym
- Benzarone Synonym
- 2-Ethyl-3-benzofuranyl p-hydroxyphenyl ketone Synonym
- 2-Ethyl-3-(p-hydroxybenzoyl)benzofuran Synonym
- 2-Ethyl-3-(4-hydroxybenzoyl)benzofuran Synonym
- 2-Ethyl-4′-hydroxy-3-benzoylbenzofuran Synonym
- Fragivix Synonym
- L 2197 Synonym
- Fragivil Synonym
- Benzaron Synonym
- Fagivil Synonym
- L 2179-Labaz Synonym
- NSC 82134 Synonym
- (2-Ethylbenzofuran-3-yl)(4-hydroxyphenyl)methanone Synonym
- (2-Ethyl-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.30 g/mol | CAS Common Chemistry |
| 266.29599999999994 g/mol | RDKit | |
| 266.296 g/mol | RDKit | |
| 267.304 g/mol | chempirical lib | |
| 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 |
| 46.53 Ų | chempirical lib | |
| LogP | 3.9318000000000026 | RDKit |
| 3.9318 | RDKit | |
| Molar Refractivity | 77.13130000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| Exact Mass | 266.09429430800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| 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 = 266.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14O3.
