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2-Benzofurancarboxylic Acid, 5-Amino-, Ethyl Ester
CAS: 174775-48-5 | C11H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
174775-48-5
Molecular Formula:
C11H11NO3
Molecular Mass:
205.21 g/mol
Names and Synonyms:
2-Benzofurancarboxylic Acid, 5-Amino-, Ethyl Ester
2-Benzofurancarboxylic acid, 5-amino-, ethyl ester
Ethyl 5-aminobenzofuran-2-carboxylate
5-Aminobenzofuran-2-carboxylic acid ethyl ester
Ethyl 5-amino-1-benzofuran-2-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1cc2cc(N)ccc2o1
InChI:
InChI=1S/C11H11NO3/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2,12H2,1H3
Key Properties
Melting Point
59-60 °C @ Solvent: Methanol
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 | 205.21 g/mol | CAS Common Chemistry |
| 205.21299999999997 g/mol | RDKit | |
| 205.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1OC=2C=CC(N)=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO3/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YFFLLDHEEWSHQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-60 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2-Benzofurancarboxylic acid, 5-amino-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.46000000000001 Ų | RDKit |
| LogP | 2.1917 | RDKit |
| Molar Refractivity | 56.58290000000002 | RDKit |
