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Β-Nitrostyrene
CAS: 102-96-5 | C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-96-5
Molecular Formula:
C8H7NO2
Molecular Weight:
149.149 g/mol
Names and Synonyms:
Β-Nitrostyrene
2-Phenyl-1-nitroethene
(2-Nitrovinyl)benzene
1-Phenyl-2-nitroethene
(2-Nitroethenyl)benzene
2-Nitro-1-phenylethylene
1-Nitro-2-phenylethylene
β-Nitrostyrene
Styrene, β-nitro-
1-Nitro-2-phenylethene
ω-Nitrostyrene
NSC 9809
Benzene, (2-nitroethenyl)-
Identifiers:
SMILES:
O=[N+]([O-])C=Cc1ccccc1
InChI:
InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.149 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.047678464 g/mol | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.15 g/mol | Legacy Database |
| cas-boiling-point | 120 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=N(=O)C=CC=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H None | Legacy Database |
| cas-inchi-key | InChIKey=PIAOLBVUVDXHHL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 203 °C @ Solvent: Acetone None | Legacy Database |
| cas-name | β-Nitrostyrene None | Legacy Database |
| LogP | 1.934 | 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 | 42.47040000000002 | RDKit |
