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Molecule
2,5-Dichloro-3-Thiophenecarboxylic Acid
CAS: 36157-41-2 · C5H2Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36157-41-2
- Molecular Formula
- C5H2Cl2O2S
- Molecular Mass
- 197.04 g/mol
Identifiers
CAS Registry Number
36157-41-2
SMILES
O=C(O)c1cc(Cl)sc1Cl
InChI Key
FBUUZRITKBLZJX-UHFFFAOYSA-N
InChI
InChI=1S/C5H2Cl2O2S/c6-3-1-2(5(8)9)4(7)10-3/h1H,(H,8,9)
Names and Synonyms
- 2,5-Dichloro-3-Thiophenecarboxylic Acid Systematic Name
- 3-Thiophenecarboxylic acid, 2,5-dichloro- Synonym
- 2,5-Dichloro-3-thiophenecarboxylic acid Synonym
- 2,5-Dichlorothiophene-3-carboxylic acid Synonym
- NSC 14775 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.04 g/mol | CAS Common Chemistry |
| 197.042 g/mol | RDKit | |
| 198.922 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=C(Cl)SC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Cl2O2S/c6-3-1-2(5(8)9)4(7)10-3/h1H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FBUUZRITKBLZJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146.5-147.5 °C | CAS Common Chemistry |
| Name | 2,5-Dichloro-3-thiophenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.7531000000000008 | RDKit |
| 2.7531 | RDKit | |
| Molar Refractivity | 41.2983 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.915255664 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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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 = 197.04 g/mol. Edit any field — others recompute live.
