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2,3-Dihydrobenzofuran-2-Carboxylic Acid
CAS: 1914-60-9 | C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1914-60-9
Molecular Formula:
C9H8O3
Molecular Mass:
164.16 g/mol
Names and Synonyms:
2,3-Dihydrobenzofuran-2-Carboxylic Acid
2-Benzofurancarboxylic acid, 2,3-dihydro-
Coumarilic acid, 2,3-dihydro-
2,3-Dihydro-2-benzofurancarboxylic acid
2,3-Dihydrocoumarilic acid
2,3-Dihydrobenzofuran-2-carboxylic acid
2,3-Dihydro-1-benzofuran-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)C1Cc2ccccc2O1
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)
Key Properties
Melting Point
116-117 °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 | 164.16 g/mol | CAS Common Chemistry |
| 164.047344116 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 42.19780000000002 | RDKit |
