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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
Names and Synonyms:
5-Nitro-2-Thiophenecarboxaldehyde
2-Thiophenecarboxaldehyde, 5-nitro-
5-Nitro-2-thiophenecarboxaldehyde
2-Formyl-5-nitrothiophene
5-Nitro-2-formylthiophene
5-Nitro-2-thiophenealdehyde
5-Nitro-2-thienylcarboxaldehyde
NTA
5-Nitro-2-thienylaldehyde
2-Nitrothiophene-5-carboxaldehyde
NSC 168226
5-Nitrothiophene-2-carbaldehyde
5-Nitro-2-thienaldehyde
Identifiers:
SMILES:
O=Cc1ccc([N+](=O)[O-])s1
InChI:
InChI=1S/C5H3NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H
Key Properties
Boiling Point
118-120 °C @ Press: 3-4 Torr
CAS Common Chemistry
Melting Point
77.0-77.5 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.15 g/mol | CAS Common Chemistry |
| 157.14999999999998 g/mol | RDKit | |
| 156.983363956 g/mol | RDKit | |
| Boiling Point | 118-120 °C @ Press: 3-4 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.4687999999999999 | RDKit |
| Molar Refractivity | 36.36090000000001 | RDKit |
