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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 Mass:
149.15 g/mol
Names and Synonyms:
Β-Nitrostyrene
Benzene, (2-nitroethenyl)-
Styrene, β-nitro-
(2-Nitroethenyl)benzene
ω-Nitrostyrene
β-Nitrostyrene
1-Phenyl-2-nitroethene
1-Nitro-2-phenylethylene
(2-Nitrovinyl)benzene
2-Nitro-1-phenylethylene
1-Nitro-2-phenylethene
2-Phenyl-1-nitroethene
NSC 9809
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
Key Properties
Boiling Point
120 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
203 °C @ Solvent: Acetone
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 | 149.15 g/mol | CAS Common Chemistry |
| 149.149 g/mol | RDKit | |
| 149.047678464 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=PIAOLBVUVDXHHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | β-Nitrostyrene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 1.934 | RDKit |
| Molar Refractivity | 42.47040000000002 | RDKit |
