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Molecule
1-(7-Methoxy-2-Benzofuranyl)Ethanone
CAS: 43071-52-9 · C11H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 43071-52-9
- Molecular Formula
- C11H10O3
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
43071-52-9
SMILES
COc1cccc2cc(C(C)=O)oc12
InChI Key
MUUMFANQVPWPFY-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O3/c1-7(12)10-6-8-4-3-5-9(13-2)11(8)14-10/h3-6H,1-2H3
Names and Synonyms
- 1-(7-Methoxy-2-Benzofuranyl)Ethanone Synonym
- Ethanone, 1-(7-methoxy-2-benzofuranyl)- Synonym
- 1-(7-Methoxy-2-benzofuranyl)ethanone Synonym
- 2-Acetyl-7-methoxybenzofuran Synonym
- 7-Methoxy-2-benzofuranyl methyl ketone Synonym
- 2-Acetyl-7-methoxybenzo[b]furan Synonym
- 1-(7-Methoxybenzofuran-2-yl)ethanone Synonym
- 1-(7-Methoxy-1-benzofuran-2-yl)ethan-1-one Synonym
- 1-(7-Methoxy-1-benzofuran-2-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.19799999999995 g/mol | RDKit | |
| 190.198 g/mol | RDKit | |
| 191.206 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1OC=2C(OC)=CC=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O3/c1-7(12)10-6-8-4-3-5-9(13-2)11(8)14-10/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MUUMFANQVPWPFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | 1-(7-Methoxy-2-benzofuranyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| 35.53 Ų | chempirical lib | |
| LogP | 2.644000000000001 | RDKit |
| 2.644 | RDKit | |
| Molar Refractivity | 52.77050000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 190.06299418 g/mol | RDKit |
| Boiling Point | 176-180 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 190.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O3.
