Back to Search
4-Nitrostyrene
CAS: 100-13-0 | C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-13-0
Molecular Formula:
C8H7NO2
Molecular Weight:
149.149 g/mol
Names and Synonyms:
4-Nitrostyrene
4-Vinylnitrobenzene
1-Nitro-4-vinylbenzene
Styrene, p-nitro-
Benzene, 1-ethenyl-4-nitro-
4-Nitrophenylethylene
4-Nitrostyrene
p-Nitrostyrene
1-Ethenyl-4-nitrobenzene
(4-Nitrophenyl)ethene
Identifiers:
SMILES:
C=Cc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H7NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.15 g/mol | Legacy Database |
| cas-boiling-point | 87 °C @ Press: 2 Torr None | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=C(C=C)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YFZHODLXYNDBSM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 18-19 °C None | Legacy Database |
| cas-name | 4-Nitrostyrene None | Legacy Database |
| LogP | 2.2378 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.149 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.18740000000002 | RDKit |
