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5-Methoxybenzofuran
CAS: 13391-28-1 | C9H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13391-28-1
Molecular Formula:
C9H8O2
Molecular Mass:
148.16 g/mol
Names and Synonyms:
5-Methoxybenzofuran
Benzofuran, 5-methoxy-
5-Methoxybenzofuran
R 7236
NSC 149953
Identifiers:
SMILES:
COc1ccc2occc2c1
InChI:
InChI=1S/C9H8O2/c1-10-8-2-3-9-7(6-8)4-5-11-9/h2-6H,1H3
Key Properties
Boiling Point
266 °C @ Press: 706 Torr
CAS Common Chemistry
Melting Point
32-33 °C
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 | 148.16 g/mol | CAS Common Chemistry |
| 148.16099999999997 g/mol | RDKit | |
| 148.052429496 g/mol | RDKit | |
| Boiling Point | 266 °C @ Press: 706 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C=CC=2C=C(OC)C=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2/c1-10-8-2-3-9-7(6-8)4-5-11-9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JJXPTUWJVQUHKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32-33 °C | CAS Common Chemistry |
| Name | 5-Methoxybenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.37 Ų | RDKit |
| LogP | 2.4414000000000007 | RDKit |
| Molar Refractivity | 42.76600000000002 | RDKit |
