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Molecule
5-Methoxybenzofuran-2-Carboxylic Acid
CAS: 10242-08-7 · C10H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10242-08-7
- Molecular Formula
- C10H8O4
- Molecular Mass
- 192.17 g/mol
Identifiers
CAS Registry Number
10242-08-7
SMILES
COc1ccc2oc(C(=O)O)cc2c1
InChI Key
XZELWEMGWISCTP-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Methoxybenzofuran-2-Carboxylic Acid Synonym
- 2-Benzofurancarboxylic acid, 5-methoxy- Synonym
- Coumarilic acid, 5-methoxy- Synonym
- 5-Methoxy-2-benzofurancarboxylic acid Synonym
- 5-Methoxycoumarilic acid Synonym
- 5-Methoxybenzofuran-2-carboxylic acid Synonym
- NSC 149912 Synonym
- 5-Methoxybenzo[b]furan-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| 193.178 g/mol | chempirical lib | |
| 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 |
| 55.76 Ų | chempirical lib | |
| LogP | 2.1396000000000006 | RDKit |
| 2.1396 | RDKit | |
| Molar Refractivity | 49.72530000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 192.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 192.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O4.
