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Molecule
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
Identifiers
CAS Registry Number
705-60-2
SMILES
CC(=Cc1ccccc1)[N+](=O)[O-]
InChI Key
WGSVFWFSJDAYBM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3
Names and Synonyms
- Phenyl-2-Nitropropene Common Name
- Benzene, (2-nitro-1-propen-1-yl)- Synonym
- Benzene, (2-nitropropenyl)- Synonym
- Benzene, (2-nitro-1-propenyl)- Synonym
- (2-Nitro-1-propen-1-yl)benzene Synonym
- (2-Nitropropenyl)benzene Synonym
- β-Methyl-β-nitrostyrene Synonym
- 1-Phenyl-2-nitro-2-methylethene Synonym
- 1-Phenyl-2-nitro-1-propene Synonym
- 2-Nitro-1-phenyl-1-propene Synonym
- 1-Phenyl-2-nitropropene Synonym
- 2-Nitro-1-phenylpropene Synonym
- (2-Nitro-1-propenyl)benzene Synonym
- 2-Nitro-3-phenyl-2-propene Synonym
- NSC 2014 Synonym
- 1-(2-Nitropropenyl)benzene Synonym
- 1-(2-Nitroprop-1-enyl)benzene Synonym
- trans-β-Methyl nitrostyrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.17599999999996 g/mol | RDKit | |
| 163.176 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 |
| 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 |
| 2.3241 | RDKit | |
| Molar Refractivity | 47.087400000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 163.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
