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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
Names and Synonyms:
5-Bromo-3-Thiophenecarboxylic Acid
3-Thiophenecarboxylic acid, 5-bromo-
5-Bromo-3-thiophenecarboxylic acid
2-Bromothiophene-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1csc(Br)c1
InChI:
InChI=1S/C5H3BrO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
Key Properties
Melting Point
117-118 °C @ Solvent: Water
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 | 207.05 g/mol | CAS Common Chemistry |
| 207.048 g/mol | RDKit | |
| 205.903712436 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 | RDKit |
