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Molecule
5-Bromo-3-Thiophenecarboxylic Acid
CAS: 100523-84-0 · C5H3BrO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100523-84-0
- Molecular Formula
- C5H3BrO2S
- Molecular Mass
- 207.05 g/mol
Identifiers
CAS Registry Number
100523-84-0
SMILES
O=C(O)c1csc(Br)c1
InChI Key
YCNXGPMGMAKDPM-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
Names and Synonyms
- 5-Bromo-3-Thiophenecarboxylic Acid Systematic Name
- 3-Thiophenecarboxylic acid, 5-bromo- Synonym
- 5-Bromo-3-thiophenecarboxylic acid Synonym
- 2-Bromothiophene-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.05 g/mol | CAS Common Chemistry |
| 207.048 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CSC(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YCNXGPMGMAKDPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Bromo-3-thiophenecarboxylic 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 | 37.3 Ų | RDKit |
| LogP | 2.2088 | RDKit |
| Molar Refractivity | 38.978300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.903712436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| 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 = 207.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3BrO2S.
