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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 Mass:
132.16 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
Key Properties
Boiling Point
197 °C
CAS Common Chemistry
Density
1.06 g/cm³
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 | 132.16 g/mol | CAS Common Chemistry |
| 132.16199999999998 g/mol | RDKit | |
| 132.057514876 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0568 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 197 °C | CAS Common Chemistry |
| Canonical SMILES | O1C=C(C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRXHLJNBNWVNIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methylbenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.741220000000001 | RDKit |
| Molar Refractivity | 40.95100000000002 | RDKit |
