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3-Carbethoxycoumarin
CAS: 1846-76-0 | C12H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1846-76-0
Molecular Formula:
C12H10O4
Molecular Mass:
218.21 g/mol
Names and Synonyms:
3-Carbethoxycoumarin
2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, ethyl ester
3-Ethoxycarbonylcoumarin
Ethyl 3-coumarincarboxylate
3-Carbethoxycoumarin
Ethyl 2-oxo-2H-1-benzopyran-3-carboxylate
Ethyl 2H-2-oxo-1-benzopyran-3-carboxylate
2-Oxo-2H-1-benzopyran-3-carboxylic acid ethyl ester
NSC 620
Ethyl 2H-1-benzopyran-2-oxo-3-carboxylate
2-Oxo-2H-chromene-3-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cc2ccccc2oc1=O
InChI:
InChI=1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3
Key Properties
Melting Point
92-94 °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 | 218.21 g/mol | CAS Common Chemistry |
| 218.20799999999997 g/mol | RDKit | |
| 218.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=CC=CC2C=C1C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XKHPEMKBJGUYCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-94 °C | CAS Common Chemistry |
| Name | 3-Carbethoxycoumarin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.51 Ų | RDKit |
| LogP | 1.9696999999999998 | RDKit |
| Molar Refractivity | 58.440500000000014 | RDKit |
