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Molecule
Coumarin-3-Carboxylic Acid
CAS: 531-81-7 · C10H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 531-81-7
- Molecular Formula
- C10H6O4
- Molecular Mass
- 190.15 g/mol
Identifiers
CAS Registry Number
531-81-7
SMILES
O=C(O)c1cc2ccccc2oc1=O
InChI Key
ACMLKANOGIVEPB-UHFFFAOYSA-N
InChI
InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)
Names and Synonyms
- Coumarin-3-Carboxylic Acid Synonym
- 2H-1-Benzopyran-3-carboxylic acid, 2-oxo- Synonym
- 1,2-Benzopyran-3-carboxylic acid, 2-keto- Synonym
- 2-Oxo-2H-1-benzopyran-3-carboxylic acid Synonym
- Coumarin-3-carboxylic acid Synonym
- G 1 (rodenticide) Synonym
- 3-Carboxycoumarin Synonym
- G 1 Synonym
- 3-Carboxylcoumarin Synonym
- NSC 14797 Synonym
- NSC 44926 Synonym
- NSC 53239 Synonym
- 2H-1-Benzopyran-2-one-3-carboxylic acid Synonym
- 2-Oxo-2H-chromene-3-carboxylic acid Synonym
- 2-Oxochromene-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.15 g/mol | CAS Common Chemistry |
| 190.15399999999997 g/mol | RDKit | |
| 190.154 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=CC=CC2OC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ACMLKANOGIVEPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190 °C (decomp) | CAS Common Chemistry |
| Name | Coumarin-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.50999999999999 Ų | RDKit |
| 67.51 Ų | RDKit | |
| 63.6 Ų | chempirical lib | |
| LogP | 1.4911999999999999 | RDKit |
| 1.4912 | RDKit | |
| Molar Refractivity | 49.443300000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.026608672 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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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 = 190.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6O4.
