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6-Bromo-2-Oxo-2H-Chromene-3-Carboxylic Acid
CAS: 2199-87-3 | C10H5BrO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2199-87-3
Molecular Formula:
C10H5BrO4
Molecular Mass:
269.05 g/mol
Names and Synonyms:
6-Bromo-2-Oxo-2H-Chromene-3-Carboxylic Acid
2H-1-Benzopyran-3-carboxylic acid, 6-bromo-2-oxo-
6-Bromo-2-oxo-2H-1-benzopyran-3-carboxylic acid
6-Bromo-2-oxo-2H-chromene-3-carboxylic acid
6-Bromo-3-carboxycoumarin
6-Bromocoumarin-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc2cc(Br)ccc2oc1=O
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)
Key Properties
Melting Point
200 °C
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 | 269.05 g/mol | CAS Common Chemistry |
| 269.04999999999995 g/mol | RDKit | |
| 267.93712074 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 |
| LogP | 2.2537000000000003 | RDKit |
| Molar Refractivity | 57.1433 | RDKit |
