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Molecule
6-Bromo-2-Oxo-2H-Chromene-3-Carboxylic Acid
CAS: 2199-87-3 · C10H5BrO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2199-87-3
- Molecular Formula
- C10H5BrO4
- Molecular Mass
- 269.05 g/mol
Identifiers
CAS Registry Number
2199-87-3
SMILES
O=C(O)c1cc2cc(Br)ccc2oc1=O
InChI Key
XFQHPAXNKDYMOX-UHFFFAOYSA-N
InChI
InChI=1S/C10H5BrO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)
Names and Synonyms
- 6-Bromo-2-Oxo-2H-Chromene-3-Carboxylic Acid Systematic Name
- 2H-1-Benzopyran-3-carboxylic acid, 6-bromo-2-oxo- Synonym
- 6-Bromo-2-oxo-2H-1-benzopyran-3-carboxylic acid Synonym
- 6-Bromo-2-oxo-2H-chromene-3-carboxylic acid Synonym
- 6-Bromo-3-carboxycoumarin Synonym
- 6-Bromocoumarin-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.05 g/mol | CAS Common Chemistry |
| 269.04999999999995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=C(Br)C=CC2OC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H5BrO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XFQHPAXNKDYMOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | 6-Bromo-2-oxo-2H-chromene-3-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 | 2.2537000000000003 | RDKit |
| 2.2537 | RDKit | |
| Molar Refractivity | 57.1433 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 267.93712074 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 269.05 g/mol. Edit any field — others recompute live.
