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Molecule
2-Nitrothiophene
CAS: 609-40-5 · C4H3NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 609-40-5
- Molecular Formula
- C4H3NO2S
- Molecular Mass
- 129.14 g/mol
Identifiers
CAS Registry Number
609-40-5
SMILES
O=[N+]([O-])c1cccs1
InChI Key
JIZRGGUCOQKGQD-UHFFFAOYSA-N
InChI
InChI=1S/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H
Names and Synonyms
- 2-Nitrothiophene Systematic Name
- Thiophene, 2-nitro- Synonym
- 2-Nitrothiophene Synonym
- α-Nitrothiophene Synonym
- NSC 5371 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.14 g/mol | CAS Common Chemistry |
| 217.967 g/mol | chempirical lib | |
| Boiling Point | 224.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JIZRGGUCOQKGQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46.5 °C | CAS Common Chemistry |
| Name | 2-Nitrothiophene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 1.6563 | RDKit |
| Molar Refractivity | 30.973399999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.988449336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 129.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H3NO2S.
