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2-Methoxy-Β-Nitrostyrene
CAS: 3316-24-3 | C9H9NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3316-24-3
Molecular Formula:
C9H9NO3
Molecular Mass:
179.17 g/mol
Names and Synonyms:
2-Methoxy-Β-Nitrostyrene
Benzene, 1-methoxy-2-(2-nitroethenyl)-
Anisole, o-(2-nitrovinyl)-
1-Methoxy-2-(2-nitroethenyl)benzene
o-Methoxy-β-nitrostyrene
2-(2-Nitrovinyl)anisole
2-Methoxy-β-nitrostyrene
NSC 170699
NSC 59450
1-Methoxy-2-(2-nitrovinyl)benzene
1-Nitro-2-(2-methoxyphenyl)ethylene
1-(2-Methoxyphenyl)-2-nitroethene
Identifiers:
SMILES:
COc1ccccc1C=C[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
Key Properties
Melting Point
47-47.5 °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 | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999998 g/mol | RDKit | |
| 179.058243148 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=CC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FVKSRNVYJXQCLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-47.5 °C | CAS Common Chemistry |
| Name | 2-Methoxy-β-nitrostyrene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| LogP | 1.9425999999999999 | RDKit |
| Molar Refractivity | 49.02240000000001 | RDKit |
