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Molecule
Pentafluorostyrene
CAS: 653-34-9 · C8H3F5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 653-34-9
- Molecular Formula
- C8H3F5
- Molecular Mass
- 194.10 g/mol
Identifiers
CAS Registry Number
653-34-9
SMILES
C=Cc1c(F)c(F)c(F)c(F)c1F
InChI Key
LVJZCPNIJXVIAT-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H,1H2
Names and Synonyms
- Pentafluorostyrene Synonym
- Benzene, 1-ethenyl-2,3,4,5,6-pentafluoro- Synonym
- Styrene, 2,3,4,5,6-pentafluoro- Synonym
- Benzene, ethenylpentafluoro- Synonym
- 1-Ethenyl-2,3,4,5,6-pentafluorobenzene Synonym
- 2,3,4,5,6-Pentafluorostyrene Synonym
- ar-Pentafluorostyrene Synonym
- Vinylpentafluorobenzene Synonym
- (Perfluorophenyl)ethylene Synonym
- Pentafluoro(vinyl)benzene Synonym
- Ethenylpentafluorobenzene Synonym
- (Pentafluorophenyl)ethene Synonym
- Pentafluorostyrene Synonym
- NSC 97009 Synonym
- 1,2,3,4,5-Pentafluoro-6-vinylbenzene Synonym
- P 0862 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.10 g/mol | CAS Common Chemistry |
| 194.10199999999998 g/mol | RDKit | |
| 194.102 g/mol | RDKit | |
| Boiling Point | 140-141 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(C=C)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3F5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LVJZCPNIJXVIAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentafluorostyrene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.0251 | RDKit |
| 3.14 | chempirical lib | |
| Molar Refractivity | 36.32300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 194.015491196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 194.10 g/mol. Edit any field — others recompute live.
