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Molecule
1,2,3,4,5-Pentafluoro-6-(2-Propen-1-Yl)Benzene
CAS: 1736-60-3 · C9H5F5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1736-60-3
- Molecular Formula
- C9H5F5
- Molecular Mass
- 208.13 g/mol
Identifiers
CAS Registry Number
1736-60-3
SMILES
C=CCc1c(F)c(F)c(F)c(F)c1F
InChI Key
YBDBTBVNQQBHGJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F5/c1-2-3-4-5(10)7(12)9(14)8(13)6(4)11/h2H,1,3H2
Names and Synonyms
- 1,2,3,4,5-Pentafluoro-6-(2-Propen-1-Yl)Benzene Synonym
- 3-Pentafluorophenyl-1-propene Synonym
- 3-Pentafluorophenylpropene Synonym
- NSC 88279 Synonym
- 1-Allyl-2,3,4,5,6-pentafluorobenzene Synonym
- 1,2,3,4,5-Pentafluoro-6-prop-2-enylbenzene Synonym
- Benzene, 1,2,3,4,5-pentafluoro-6-(2-propen-1-yl)- Synonym
- Benzene, allylpentafluoro- Synonym
- Benzene, pentafluoro-2-propenyl- Synonym
- 1,2,3,4,5-Pentafluoro-6-(2-propen-1-yl)benzene Synonym
- 3-(Perfluorophenyl)propene Synonym
- Allylpentafluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.13 g/mol | CAS Common Chemistry |
| 208.12899999999996 g/mol | RDKit | |
| 208.129 g/mol | RDKit | |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F5/c1-2-3-4-5(10)7(12)9(14)8(13)6(4)11/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YBDBTBVNQQBHGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3,4,5-Pentafluoro-6-(2-propen-1-yl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1106000000000007 | RDKit |
| 3.1106 | RDKit | |
| Molar Refractivity | 40.13300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 208.03114126 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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100
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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.
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MW = 208.13 g/mol. Edit any field — others recompute live.
