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2-(2-Nitroethenyl)Thiophene
CAS: 874-84-0 | C6H5NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-84-0
Molecular Formula:
C6H5NO2S
Molecular Mass:
155.18 g/mol
Names and Synonyms:
2-(2-Nitroethenyl)Thiophene
Thiophene, 2-(2-nitroethenyl)-
Thiophene, 2-(2-nitrovinyl)-
2-(2-Nitroethenyl)thiophene
2-Thienylnitroethylene
2-(2-Nitrovinyl)thiophene
1-Nitro-2-(2-thienyl)ethylene
1-Nitro-2-(thien-2-yl)ethene
NSC 22059
2-Furyl-1-nitroethene
ST 003142
Identifiers:
SMILES:
O=[N+]([O-])C=Cc1cccs1
InChI:
InChI=1S/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H
Key Properties
Melting Point
79-80 °C
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 | 155.18 g/mol | CAS Common Chemistry |
| 155.17799999999997 g/mol | RDKit | |
| 155.0040994 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=CC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=UTPOWFFIBWOQRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-80 °C | CAS Common Chemistry |
| Name | 2-(2-Nitroethenyl)thiophene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 1.9955 | RDKit |
| Molar Refractivity | 40.347400000000015 | RDKit |
