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2,3-Dihydro-4-Benzofuranethanol
CAS: 199391-76-9 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
199391-76-9
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
2,3-Dihydro-4-Benzofuranethanol
4-Benzofuranethanol, 2,3-dihydro-
2,3-Dihydro-4-benzofuranethanol
2-(2,3-Dihydrobenzofuran-4-yl)ethanol
2-(2,3-Dihydro-1-benzofuran-4-yl)ethan-1-ol
Identifiers:
SMILES:
OCCc1cccc2c1CCO2
InChI:
InChI=1S/C10H12O2/c11-6-4-8-2-1-3-10-9(8)5-7-12-10/h1-3,11H,4-7H2
Key Properties
Boiling Point
110-113 °C @ Press: 20 Torr
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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999995 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Boiling Point | 110-113 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCC=1C=CC=C2OCCC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c11-6-4-8-2-1-3-10-9(8)5-7-12-10/h1-3,11H,4-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TWWMLCCVWXQLJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dihydro-4-benzofuranethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.1562999999999999 | RDKit |
| Molar Refractivity | 46.43080000000003 | RDKit |
