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Molecule
3-Fluorostyrene
CAS: 350-51-6 · C8H7F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 350-51-6
- Molecular Formula
- C8H7F
- Molecular Mass
- 122.14 g/mol
Identifiers
CAS Registry Number
350-51-6
SMILES
C=Cc1cccc(F)c1
InChI Key
ZJSKEGAHBAHFON-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2
Names and Synonyms
- 3-Fluorostyrene Synonym
- Benzene, 1-ethenyl-3-fluoro- Synonym
- Styrene, m-fluoro- Synonym
- 1-Ethenyl-3-fluorobenzene Synonym
- 5-Fluorostyrene Synonym
- m-Fluorostyrene Synonym
- 3-Fluorostyrene Synonym
- 1-Fluoro-3-vinylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.14 g/mol | CAS Common Chemistry |
| 122.14199999999998 g/mol | RDKit | |
| 122.142 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.025 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=CC(C=C)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJSKEGAHBAHFON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluorostyrene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.468700000000001 | RDKit |
| 2.4687 | RDKit | |
| Molar Refractivity | 36.491000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 122.053178444 g/mol | RDKit |
| Boiling Point | 30-31 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 122.14 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F.
