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Molecule
1-Fluoro-4-(2-Nitroethenyl)Benzene
CAS: 706-08-1 · C8H6FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 706-08-1
- Molecular Formula
- C8H6FNO2
- Molecular Mass
- 167.14 g/mol
Identifiers
CAS Registry Number
706-08-1
SMILES
O=[N+]([O-])C=Cc1ccc(F)cc1
InChI Key
VRFSQVFSQAYHRU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H
Names and Synonyms
- 1-Fluoro-4-(2-Nitroethenyl)Benzene Systematic Name
- Benzene, 1-fluoro-4-(2-nitroethenyl)- Synonym
- Styrene, p-fluoro-β-nitro- Synonym
- 1-Fluoro-4-(2-nitroethenyl)benzene Synonym
- p-Fluoro-β-nitrostyrene Synonym
- p-Fluoro-ω-nitrostyrene Synonym
- 4-Fluoro-β-nitrostyrene Synonym
- 1-Fluoro-4-(2-nitrovinyl)benzene Synonym
- NSC 121154 Synonym
- 2-(4-Fluorophenyl)-1-nitroethene Synonym
- 1-(4-Fluorophenyl)-2-nitroethene Synonym
- 1-Nitro-2-(4-fluorophenyl)ethene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.14 g/mol | CAS Common Chemistry |
| 167.13899999999998 g/mol | RDKit | |
| 167.139 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=CC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=VRFSQVFSQAYHRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-102.5 °C | CAS Common Chemistry |
| Name | 1-Fluoro-4-(2-nitroethenyl)benzene | 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 | 2.0730999999999997 | RDKit |
| 2.0731 | RDKit | |
| Molar Refractivity | 42.42840000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.038256652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 167.14 g/mol. Edit any field — others recompute live.
