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4-Oxo-4H-1-Benzopyran-2-Carboxylic Acid
CAS: 4940-39-0 | C10H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4940-39-0
Molecular Formula:
C10H6O4
Molecular Mass:
190.15 g/mol
Names and Synonyms:
4-Oxo-4H-1-Benzopyran-2-Carboxylic Acid
4H-1-Benzopyran-2-carboxylic acid, 4-oxo-
4-Oxo-4H-1-benzopyran-2-carboxylic acid
2-Chromonecarboxylic acid
Chromocarb
4-Oxochromene-2-carboxylic acid
Atremon
LP 1
4-Oxo-4H-benzopyran-2-carboxylic acid
4-Oxo-4H-chromene-2-carboxylic acid
Campel
Identifiers:
SMILES:
O=C(O)c1cc(=O)c2ccccc2o1
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)
Key Properties
Melting Point
260 °C (decomp)
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 | 190.15 g/mol | CAS Common Chemistry |
| 190.154 g/mol | RDKit | |
| 190.026608672 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 |
| LogP | 1.4911999999999999 | RDKit |
| Molar Refractivity | 49.443300000000015 | RDKit |
