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Molecule
5-Bromo-2-Furancarboxylic Acid
CAS: 585-70-6 · C5H3BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 585-70-6
- Molecular Formula
- C5H3BrO3
- Molecular Mass
- 190.98 g/mol
Identifiers
CAS Registry Number
585-70-6
SMILES
O=C(O)c1ccc(Br)o1
InChI Key
YVTQHZDUDUCGRD-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
Names and Synonyms
- 5-Bromo-2-Furancarboxylic Acid Systematic Name
- 2-Furancarboxylic acid, 5-bromo- Synonym
- 2-Furoic acid, 5-bromo- Synonym
- 5-Bromo-2-furancarboxylic acid Synonym
- 5-Bromo-2-furoic acid Synonym
- 5-Bromofuroic acid Synonym
- NSC 32221 Synonym
- 5-Bromo-2-furanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.98 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1OC(Br)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YVTQHZDUDUCGRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-furancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| 46.53 Ų | chempirical lib | |
| LogP | 1.7403000000000002 | RDKit |
| 1.7403 | RDKit | |
| Molar Refractivity | 33.3673 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.926556056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 190.98 g/mol. Edit any field — others recompute live.
