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Molecule
5-Nitro-2-Thiophenecarboxylic Acid
CAS: 6317-37-9 · C5H3NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6317-37-9
- Molecular Formula
- C5H3NO4S
- Molecular Mass
- 173.15 g/mol
Identifiers
CAS Registry Number
6317-37-9
SMILES
O=C(O)c1ccc([N+](=O)[O-])s1
InChI Key
UNEPVPOHGXLUIR-UHFFFAOYSA-N
InChI
InChI=1S/C5H3NO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)
Names and Synonyms
- 5-Nitro-2-Thiophenecarboxylic Acid Systematic Name
- 2-Thiophenecarboxylic acid, 5-nitro- Synonym
- 5-Nitro-2-thiophenecarboxylic acid Synonym
- 2-Carboxy-5-nitrothiophene Synonym
- 5-Nitro-2-thienylcarboxylic acid Synonym
- 5-NTCA Synonym
- NSC 41707 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.15 g/mol | CAS Common Chemistry |
| 173.149 g/mol | RDKit | |
| 173.142 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1SC(=CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H3NO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=UNEPVPOHGXLUIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | 5-Nitro-2-thiophenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| LogP | 1.3545 | RDKit |
| Molar Refractivity | 37.932700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.978278576 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 |
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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 = 173.15 g/mol. Edit any field — others recompute live.
