Back to Search
3-Methylbenzofuran
CAS: 21535-97-7 | C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21535-97-7
Molecular Formula:
C9H8O
Molecular Weight:
132.16199999999998 g/mol
Names and Synonyms:
3-Methylbenzofuran
Benzofuran, 3-methyl-
3-Methylbenzofuran
3-Methylbenzo[b]furan
3-Methyl-1-benzofuran
Identifiers:
SMILES:
Cc1coc2ccccc12
InChI:
InChI=1S/C9H8O/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-boiling-point | 197 °C None | Legacy Database |
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| LogP | 2.741220000000001 | RDKit |
| cas-canonical-smile | O1C=C(C=2C=CC=CC12)C None | Legacy Database |
| cas-density | 1.0568 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZRXHLJNBNWVNIM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methylbenzofuran None | Legacy Database |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 13.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.95100000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.16199999999998 g/mol | RDKit |
