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Molecule
4-Bromo-3-Thiophenecarboxylic Acid
CAS: 16694-17-0 · C5H3BrO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16694-17-0
- Molecular Formula
- C5H3BrO2S
- Molecular Mass
- 207.05 g/mol
Identifiers
CAS Registry Number
16694-17-0
SMILES
O=C(O)c1cscc1Br
InChI Key
APBIZVFQQBCAAT-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8)
Names and Synonyms
- 4-Bromo-3-Thiophenecarboxylic Acid Systematic Name
- 3-Thiophenecarboxylic acid, 4-bromo- Synonym
- 4-Bromo-3-thiophenecarboxylic acid Synonym
- 3-Bromo-4-thiophenecarboxylic 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=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=APBIZVFQQBCAAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-152 °C | CAS Common Chemistry |
| Name | 4-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
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 = 207.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3BrO2S.
