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2-Ethylbenzofuran
CAS: 3131-63-3 | C10H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3131-63-3
Molecular Formula:
C10H10O
Molecular Weight:
146.18899999999996 g/mol
Names and Synonyms:
2-Ethylbenzofuran
Benzofuran, 2-ethyl-
2-Ethylbenzofuran
2-Ethylbenzo[b]furan
2-Ethyl-1-benzofuran
Identifiers:
SMILES:
CCc1cc2ccccc2o1
InChI:
InChI=1S/C10H10O/c1-2-9-7-8-5-3-4-6-10(8)11-9/h3-7H,2H2,1H3
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
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.59200000000003 | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.19 g/mol | Legacy Database |
| cas-boiling-point | 217-218 °C @ Press: 742 Torr None | Legacy Database |
| cas-canonical-smile | O1C=2C=CC=CC2C=C1CC None | Legacy Database |
| cas-inchi | InChI=1S/C10H10O/c1-2-9-7-8-5-3-4-6-10(8)11-9/h3-7H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KJHYAEZMOHLVCH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Ethylbenzofuran None | Legacy Database |
| LogP | 2.9952000000000014 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.18899999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 13.14 Ų | RDKit |
