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Dihydrobenzofuran
CAS: 496-16-2 | C8H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-16-2
Molecular Formula:
C8H8O
Molecular Mass:
120.15 g/mol
Names and Synonyms:
Dihydrobenzofuran
Benzofuran, 2,3-dihydro-
Benzofuran, 1,2-dihydro-
2,3-Dihydrobenzofuran
Coumaran
Kumaran
Dihydrobenzofuran
2,3-Dihydrobenzo[b]furan
Benzodihydrofuran
2,3-Dihydro-1-benzofuran
2,3-Dihydrobenzofurane
Identifiers:
SMILES:
c1ccc2c(c1)CCO2
InChI:
InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2
Key Properties
Boiling Point
188.5 °C
CAS Common Chemistry
Melting Point
-21.5 °C
CAS Common Chemistry
Density
1.08 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 | 120.15 g/mol | CAS Common Chemistry |
| 120.15099999999998 g/mol | RDKit | |
| 120.057514876 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.083 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 188.5 °C | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=CC=CC2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HBEDSQVIWPRPAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -21.5 °C | CAS Common Chemistry |
| Name | Dihydrobenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.6214999999999997 | RDKit |
| Molar Refractivity | 35.641 | RDKit |
