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Molecule
3-Carbethoxycoumarin
CAS: 1846-76-0 · C12H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1846-76-0
- Molecular Formula
- C12H10O4
- Molecular Mass
- 218.21 g/mol
Identifiers
CAS Registry Number
1846-76-0
SMILES
CCOC(=O)c1cc2ccccc2oc1=O
InChI Key
XKHPEMKBJGUYCM-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Carbethoxycoumarin Systematic Name
- 2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, ethyl ester Synonym
- 3-Ethoxycarbonylcoumarin Synonym
- Ethyl 3-coumarincarboxylate Synonym
- 3-Carbethoxycoumarin Synonym
- Ethyl 2-oxo-2H-1-benzopyran-3-carboxylate Synonym
- Ethyl 2H-2-oxo-1-benzopyran-3-carboxylate Synonym
- 2-Oxo-2H-1-benzopyran-3-carboxylic acid ethyl ester Synonym
- NSC 620 Synonym
- Ethyl 2H-1-benzopyran-2-oxo-3-carboxylate Synonym
- 2-Oxo-2H-chromene-3-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.21 g/mol | CAS Common Chemistry |
| 218.20799999999997 g/mol | RDKit | |
| 218.208 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 |
| 52.6 Ų | chempirical lib | |
| LogP | 1.9696999999999998 | RDKit |
| 1.9697 | RDKit | |
| Molar Refractivity | 58.440500000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 218.0579088 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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| 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 = 218.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O4.
