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4-Nitrostyrene
CAS: 100-13-0 | C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-13-0
Molecular Formula:
C8H7NO2
Molecular Mass:
149.15 g/mol
Names and Synonyms:
4-Nitrostyrene
Benzene, 1-ethenyl-4-nitro-
Styrene, p-nitro-
1-Ethenyl-4-nitrobenzene
p-Nitrostyrene
4-Nitrostyrene
1-Nitro-4-vinylbenzene
(4-Nitrophenyl)ethene
4-Vinylnitrobenzene
4-Nitrophenylethylene
Identifiers:
SMILES:
C=Cc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H7NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2
Key Properties
Boiling Point
87 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
18-19 °C
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 | 87 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YFZHODLXYNDBSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18-19 °C | CAS Common Chemistry |
| Name | 4-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 |
