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Molecule
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
Identifiers
CAS Registry Number
21535-97-7
SMILES
Cc1coc2ccccc12
InChI Key
ZRXHLJNBNWVNIM-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
Names and Synonyms
- 3-Methylbenzofuran Synonym
- Benzofuran, 3-methyl- Synonym
- 3-Methylbenzofuran Synonym
- 3-Methylbenzo[b]furan Synonym
- 3-Methyl-1-benzofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.16199999999998 g/mol | RDKit | |
| 132.162 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0568 g/cm3 @ 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 |
| 2.7412 | RDKit | |
| Molar Refractivity | 40.95100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 132.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 132.16 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O.
