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Molecule
Β-Nitrostyrene
CAS: 102-96-5 · C8H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-96-5
- Molecular Formula
- C8H7NO2
- Molecular Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
102-96-5
SMILES
O=[N+]([O-])C=Cc1ccccc1
InChI Key
PIAOLBVUVDXHHL-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H
Names and Synonyms
- Β-Nitrostyrene Common Name
- Benzene, (2-nitroethenyl)- Synonym
- Styrene, β-nitro- Synonym
- (2-Nitroethenyl)benzene Synonym
- ω-Nitrostyrene Synonym
- β-Nitrostyrene Synonym
- 1-Phenyl-2-nitroethene Synonym
- 1-Nitro-2-phenylethylene Synonym
- (2-Nitrovinyl)benzene Synonym
- 2-Nitro-1-phenylethylene Synonym
- 1-Nitro-2-phenylethene Synonym
- 2-Phenyl-1-nitroethene Synonym
- NSC 9809 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.149 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.047678464 g/mol | RDKit |
| Boiling Point | 120 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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.
External Resources
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MW = 149.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2.
