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Molecule
2-Benzofurancarboxylic Acid
CAS: 496-41-3 · C9H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 496-41-3
- Molecular Formula
- C9H6O3
- Molecular Mass
- 162.14 g/mol
Identifiers
CAS Registry Number
496-41-3
SMILES
O=C(O)c1cc2ccccc2o1
InChI Key
OFFSPAZVIVZPHU-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
Names and Synonyms
- 2-Benzofurancarboxylic Acid Systematic Name
- 2-Benzofurancarboxylic acid Synonym
- Coumarilic acid Synonym
- 2-Carboxybenzofuran Synonym
- Coumarone-2-carboxylic acid Synonym
- Benzo[b]furan-2-carboxylic acid Synonym
- 1-Benzofuran-2-carboxylic acid Synonym
- NSC 6165 Synonym
- 2,3-Benzofuran-2-carboxylic acid Synonym
- Benzofuran-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.14 g/mol | CAS Common Chemistry |
| 162.14399999999998 g/mol | RDKit | |
| 162.144 g/mol | RDKit | |
| Boiling Point | 312.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1OC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OFFSPAZVIVZPHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192.5 °C | CAS Common Chemistry |
| Name | 2-Benzofurancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| 46.53 Ų | chempirical lib | |
| LogP | 2.1310000000000002 | RDKit |
| 2.131 | RDKit | |
| Molar Refractivity | 43.17330000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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20
0 ppm
| 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 = 162.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O3.
