Back to Search
Phenyl-2-Nitropropene
CAS: 705-60-2 | C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
705-60-2
Molecular Formula:
C9H9NO2
Molecular Mass:
163.18 g/mol
Names and Synonyms:
Phenyl-2-Nitropropene
Benzene, (2-nitro-1-propen-1-yl)-
Benzene, (2-nitropropenyl)-
Benzene, (2-nitro-1-propenyl)-
(2-Nitro-1-propen-1-yl)benzene
(2-Nitropropenyl)benzene
β-Methyl-β-nitrostyrene
1-Phenyl-2-nitro-2-methylethene
1-Phenyl-2-nitro-1-propene
2-Nitro-1-phenyl-1-propene
1-Phenyl-2-nitropropene
2-Nitro-1-phenylpropene
(2-Nitro-1-propenyl)benzene
2-Nitro-3-phenyl-2-propene
NSC 2014
1-(2-Nitropropenyl)benzene
1-(2-Nitroprop-1-enyl)benzene
trans-β-Methyl nitrostyrene
Identifiers:
SMILES:
CC(=Cc1ccccc1)[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3
Key Properties
Melting Point
65-66 °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 | 163.18 g/mol | CAS Common Chemistry |
| 163.17599999999996 g/mol | RDKit | |
| 163.063328528 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenyl-2-nitropropene | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(=CC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGSVFWFSJDAYBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-66 °C | CAS Common Chemistry |
| Name | 1-Phenyl-2-nitropropene | CAS Common Chemistry |
| Phenyl-2-nitropropene | CAS Common Chemistry | |
| Heavy Atom Count | 12 | 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 | 2.3241000000000005 | RDKit |
| Molar Refractivity | 47.087400000000024 | RDKit |
