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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
Names and Synonyms:
1-(7-Methoxy-2-Benzofuranyl)Ethanone
Ethanone, 1-(7-methoxy-2-benzofuranyl)-
1-(7-Methoxy-2-benzofuranyl)ethanone
2-Acetyl-7-methoxybenzofuran
7-Methoxy-2-benzofuranyl methyl ketone
2-Acetyl-7-methoxybenzo[b]furan
1-(7-Methoxybenzofuran-2-yl)ethanone
1-(7-Methoxy-1-benzofuran-2-yl)ethan-1-one
1-(7-Methoxy-1-benzofuran-2-yl)ethanone
Identifiers:
SMILES:
COc1cccc2cc(C(C)=O)oc12
InChI:
InChI=1S/C11H10O3/c1-7(12)10-6-8-4-3-5-9(13-2)11(8)14-10/h3-6H,1-2H3
Key Properties
Boiling Point
176-180 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
92 °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 | 190.20 g/mol | CAS Common Chemistry |
| 190.19799999999995 g/mol | RDKit | |
| 190.06299418 g/mol | RDKit | |
| Boiling Point | 176-180 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.644000000000001 | RDKit |
| Molar Refractivity | 52.77050000000003 | RDKit |
