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5-Methoxybenzofuran-2-Carboxylic Acid
CAS: 10242-08-7 | C10H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10242-08-7
Molecular Formula:
C10H8O4
Molecular Mass:
192.17 g/mol
Names and Synonyms:
5-Methoxybenzofuran-2-Carboxylic Acid
2-Benzofurancarboxylic acid, 5-methoxy-
Coumarilic acid, 5-methoxy-
5-Methoxy-2-benzofurancarboxylic acid
5-Methoxycoumarilic acid
5-Methoxybenzofuran-2-carboxylic acid
NSC 149912
5-Methoxybenzo[b]furan-2-carboxylic acid
Identifiers:
SMILES:
COc1ccc2oc(C(=O)O)cc2c1
InChI:
InChI=1S/C10H8O4/c1-13-7-2-3-8-6(4-7)5-9(14-8)10(11)12/h2-5H,1H3,(H,11,12)
Key Properties
Melting Point
212-213 °C @ Solvent: Acetone
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 | 192.17 g/mol | CAS Common Chemistry |
| 192.042258736 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1OC=2C=CC(OC)=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4/c1-13-7-2-3-8-6(4-7)5-9(14-8)10(11)12/h2-5H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XZELWEMGWISCTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-213 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 5-Methoxybenzofuran-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.67 Ų | RDKit |
| LogP | 2.1396000000000006 | RDKit |
| Molar Refractivity | 49.72530000000002 | RDKit |
