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Molecule
2,3-Dimethylbenzofuran
CAS: 3782-00-1 · C10H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3782-00-1
- Molecular Formula
- C10H10O
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
3782-00-1
SMILES
Cc1oc2ccccc2c1C
InChI Key
YGBXXWTZWLALGR-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3
Names and Synonyms
- 2,3-Dimethylbenzofuran Synonym
- Benzofuran, 2,3-dimethyl- Synonym
- 2,3-Dimethylbenzofuran Synonym
- 2,3-Dimethyl-1-benzofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.18899999999996 g/mol | RDKit | |
| 146.189 g/mol | RDKit | |
| 147.197 g/mol | chempirical lib | |
| Canonical SMILES | O1C=2C=CC=CC2C(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGBXXWTZWLALGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dimethylbenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.049640000000001 | RDKit |
| 3.0496 | RDKit | |
| Molar Refractivity | 45.688000000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 146.07316494 g/mol | RDKit |
| Boiling Point | 101-102 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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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MW = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O.
