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3-Nitrostyrene
CAS: 586-39-0 | C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
586-39-0
Molecular Formula:
C8H7NO2
Molecular Weight:
149.149 g/mol
Names and Synonyms:
3-Nitrostyrene
3-Ethenyl-1-nitrobenzene
1-Nitro-3-vinylbenzene
NSC 66550
3-Nitrophenylethene
m-Vinylnitrobenzene
3-Nitrostyrene
m-Nitrostyrene
1-Ethenyl-3-nitrobenzene
Styrene, m-nitro-
Benzene, 1-ethenyl-3-nitro-
Identifiers:
SMILES:
C=Cc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C8H7NO2/c1-2-7-4-3-5-8(6-7)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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2378 | RDKit |
| molecular_mass | 149.15 g/mol | Legacy Database |
| density | 1.16 g/cm³ | Legacy Database |
| cas-boiling-point | 96-100 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | O=N(=O)C=1C=CC=C(C=C)C1 None | Legacy Database |
| cas-density | 1.1552 g/cm3 @ Temp: 32.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SYZVQXIUVGKCBJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -10 °C None | Legacy Database |
| cas-name | 3-Nitrostyrene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.18740000000002 | RDKit |
