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Molecule
5-Nitro-2-Thiophenecarboxaldehyde
CAS: 4521-33-9 · C5H3NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4521-33-9
- Molecular Formula
- C5H3NO3S
- Molecular Mass
- 157.15 g/mol
Identifiers
CAS Registry Number
4521-33-9
SMILES
O=Cc1ccc([N+](=O)[O-])s1
InChI Key
CHTSWZNXEKOLPM-UHFFFAOYSA-N
InChI
InChI=1S/C5H3NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H
Names and Synonyms
- 5-Nitro-2-Thiophenecarboxaldehyde Systematic Name
- 2-Thiophenecarboxaldehyde, 5-nitro- Synonym
- 5-Nitro-2-thiophenecarboxaldehyde Synonym
- 2-Formyl-5-nitrothiophene Synonym
- 5-Nitro-2-formylthiophene Synonym
- 5-Nitro-2-thiophenealdehyde Synonym
- 5-Nitro-2-thienylcarboxaldehyde Synonym
- NTA Synonym
- 5-Nitro-2-thienylaldehyde Synonym
- 2-Nitrothiophene-5-carboxaldehyde Synonym
- NSC 168226 Synonym
- 5-Nitrothiophene-2-carbaldehyde Synonym
- 5-Nitro-2-thienaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.15 g/mol | CAS Common Chemistry |
| 157.14999999999998 g/mol | RDKit | |
| 157.143 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1SC(=CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H3NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CHTSWZNXEKOLPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77.0-77.5 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 5-Nitro-2-thiophenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| LogP | 1.4687999999999999 | RDKit |
| 1.4688 | RDKit | |
| Molar Refractivity | 36.36090000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.983363956 g/mol | RDKit |
| Boiling Point | 118-120 °C @ 3-4 Torr | CAS Common Chemistry |
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 |
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200 ppm
180
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| 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 = 157.15 g/mol. Edit any field — others recompute live.
