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Molecule
6-Chloro-4-Oxo-4H-1-Benzopyran-2-Carboxylic Acid
CAS: 5006-45-1 · C10H5ClO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5006-45-1
- Molecular Formula
- C10H5ClO4
- Molecular Mass
- 224.60 g/mol
Identifiers
CAS Registry Number
5006-45-1
SMILES
O=C(O)c1cc(=O)c2cc(Cl)ccc2o1
InChI Key
HALQFUWRVXLBIS-UHFFFAOYSA-N
InChI
InChI=1S/C10H5ClO4/c11-5-1-2-8-6(3-5)7(12)4-9(15-8)10(13)14/h1-4H,(H,13,14)
Names and Synonyms
- 6-Chloro-4-Oxo-4H-1-Benzopyran-2-Carboxylic Acid Systematic Name
- 4H-1-Benzopyran-2-carboxylic acid, 6-chloro-4-oxo- Synonym
- 6-Chloro-4-oxo-4H-1-benzopyran-2-carboxylic acid Synonym
- 6-Chlorochromone-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.60 g/mol | CAS Common Chemistry |
| 224.599 g/mol | RDKit | |
| 224.596 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1OC2=CC=C(Cl)C=C2C(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H5ClO4/c11-5-1-2-8-6(3-5)7(12)4-9(15-8)10(13)14/h1-4H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=HALQFUWRVXLBIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 261-262 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 6-Chloro-4-oxo-4H-1-benzopyran-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.1446000000000005 | RDKit |
| 2.1446 | RDKit | |
| Molar Refractivity | 54.453300000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.98763632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 224.60 g/mol. Edit any field — others recompute live.
