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5-Bromo-2-Benzofurancarboxylic Acid
CAS: 10242-11-2 | C9H5BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10242-11-2
Molecular Formula:
C9H5BrO3
Molecular Mass:
241.04 g/mol
Names and Synonyms:
5-Bromo-2-Benzofurancarboxylic Acid
2-Benzofurancarboxylic acid, 5-bromo-
5-Bromo-2-benzofurancarboxylic acid
5-Bromocoumarilic acid
5-Bromobenzofuran-2-carboxylic acid
5-Bromobenzo[b]furan-2-carboxylic acid
5-Bromo-2-benzo[b]furancarboxylic acid
5-Bromo-1-benzofuran-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc2cc(Br)ccc2o1
InChI:
InChI=1S/C9H5BrO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
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 | 241.04 g/mol | CAS Common Chemistry |
| 241.03999999999996 g/mol | RDKit | |
| 239.94220612 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1OC=2C=CC(Br)=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5BrO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QKUWZCOVKRUXKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-benzofurancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 2.8935000000000004 | RDKit |
| Molar Refractivity | 50.87330000000001 | RDKit |
