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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 Mass:
146.19 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
Key Properties
Boiling Point
217-218 °C @ Press: 742 Torr
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 | 146.19 g/mol | CAS Common Chemistry |
| 146.18899999999996 g/mol | RDKit | |
| 146.07316494 g/mol | RDKit | |
| Boiling Point | 217-218 °C @ Press: 742 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=CC=CC2C=C1CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O/c1-2-9-7-8-5-3-4-6-10(8)11-9/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJHYAEZMOHLVCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethylbenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.9952000000000014 | RDKit |
| Molar Refractivity | 45.59200000000003 | RDKit |
