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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 Mass:
149.15 g/mol
Names and Synonyms:
3-Nitrostyrene
Benzene, 1-ethenyl-3-nitro-
Styrene, m-nitro-
1-Ethenyl-3-nitrobenzene
m-Nitrostyrene
3-Nitrostyrene
m-Vinylnitrobenzene
3-Nitrophenylethene
NSC 66550
1-Nitro-3-vinylbenzene
3-Ethenyl-1-nitrobenzene
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
Key Properties
Boiling Point
96-100 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
-10 °C
CAS Common Chemistry
Density
1.16 g/cm³
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 | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1552 g/cm3 @ Temp: 32.5 °C | CAS Common Chemistry | |
| Boiling Point | 96-100 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(C=C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SYZVQXIUVGKCBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10 °C | CAS Common Chemistry |
| Name | 3-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 | 2.2378 | RDKit |
| Molar Refractivity | 43.18740000000002 | RDKit |
