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Molecule
2,3-Dihydrobenzofuran-2-Carboxylic Acid
CAS: 1914-60-9 · C9H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1914-60-9
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
1914-60-9
SMILES
O=C(O)C1Cc2ccccc2O1
InChI Key
WEVFUSSJCGAVOH-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)
Names and Synonyms
- 2,3-Dihydrobenzofuran-2-Carboxylic Acid Systematic Name
- 2-Benzofurancarboxylic acid, 2,3-dihydro- Synonym
- Coumarilic acid, 2,3-dihydro- Synonym
- 2,3-Dihydro-2-benzofurancarboxylic acid Synonym
- 2,3-Dihydrocoumarilic acid Synonym
- 2,3-Dihydrobenzofuran-2-carboxylic acid Synonym
- 2,3-Dihydro-1-benzofuran-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1OC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WEVFUSSJCGAVOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | 2,3-Dihydrobenzofuran-2-carboxylic 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 | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.0747 | RDKit |
| 1.02 | chempirical lib | |
| Molar Refractivity | 42.19780000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 164.047344116 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O3.
