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Molecule
4-Oxo-4H-1-Benzopyran-2-Carboxylic Acid
CAS: 4940-39-0 · C10H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4940-39-0
- Molecular Formula
- C10H6O4
- Molecular Mass
- 190.15 g/mol
Identifiers
CAS Registry Number
4940-39-0
SMILES
O=C(O)c1cc(=O)c2ccccc2o1
InChI Key
RVMGXWBCQGAWBR-UHFFFAOYSA-N
InChI
InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)
Names and Synonyms
- 4-Oxo-4H-1-Benzopyran-2-Carboxylic Acid Systematic Name
- 4H-1-Benzopyran-2-carboxylic acid, 4-oxo- Synonym
- 4-Oxo-4H-1-benzopyran-2-carboxylic acid Synonym
- 2-Chromonecarboxylic acid Synonym
- Chromocarb Synonym
- 4-Oxochromene-2-carboxylic acid Synonym
- Atremon Synonym
- LP 1 Synonym
- 4-Oxo-4H-benzopyran-2-carboxylic acid Synonym
- 4-Oxo-4H-chromene-2-carboxylic acid Synonym
- Campel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.15 g/mol | CAS Common Chemistry |
| 190.154 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1OC=2C=CC=CC2C(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=RVMGXWBCQGAWBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C (decomp) | CAS Common Chemistry |
| Name | 4-Oxo-4H-1-benzopyran-2-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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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 = 190.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6O4.
