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Molecule
3-Nitrostyrene
CAS: 586-39-0 · C8H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 586-39-0
- Molecular Formula
- C8H7NO2
- Molecular Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
586-39-0
SMILES
C=Cc1cccc([N+](=O)[O-])c1
InChI Key
SYZVQXIUVGKCBJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2
Names and Synonyms
- 3-Nitrostyrene Systematic Name
- Benzene, 1-ethenyl-3-nitro- Synonym
- Styrene, m-nitro- Synonym
- 1-Ethenyl-3-nitrobenzene Synonym
- m-Nitrostyrene Synonym
- 3-Nitrostyrene Synonym
- m-Vinylnitrobenzene Synonym
- 3-Nitrophenylethene Synonym
- NSC 66550 Synonym
- 1-Nitro-3-vinylbenzene Synonym
- 3-Ethenyl-1-nitrobenzene 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 | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1552 g/cm3 @ 32.5 °C | 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 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 | 96-100 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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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.
External Resources
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MW = 149.15 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2.
