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Molecule
2-Thiophenecarboxylic Acid, 5-Nitro-, Methyl Ester
CAS: 5832-01-9 · C6H5NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5832-01-9
- Molecular Formula
- C6H5NO4S
- Molecular Mass
- 187.18 g/mol
Identifiers
CAS Registry Number
5832-01-9
SMILES
COC(=O)c1ccc([N+](=O)[O-])s1
InChI Key
ROZWUNOYMSUTKS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO4S/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3
Names and Synonyms
- 2-Thiophenecarboxylic Acid, 5-Nitro-, Methyl Ester Systematic Name
- 2-Thiophenecarboxylic acid, 5-nitro-, methyl ester Synonym
- Methyl 5-nitro-2-thiophenecarboxylate Synonym
- 5-Nitro-2-(methoxycarbonyl)thiophene Synonym
- Methyl 5-nitro-2-thienylcarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.18 g/mol | CAS Common Chemistry |
| 187.176 g/mol | RDKit | |
| 187.169 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1SC(=CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO4S/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ROZWUNOYMSUTKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | 2-Thiophenecarboxylic acid, 5-nitro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | 1.4429 | RDKit |
| Molar Refractivity | 42.31290000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 186.99392864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 187.18 g/mol. Edit any field — others recompute live.
