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Molecule
1-Ethenyl-3,5-Bis(Trifluoromethyl)Benzene
CAS: 349-59-7 · C10H6F6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 349-59-7
- Molecular Formula
- C10H6F6
- Molecular Mass
- 240.15 g/mol
Identifiers
CAS Registry Number
349-59-7
SMILES
C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
LFICVUCVPKKPFF-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F6/c1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16/h2-5H,1H2
Names and Synonyms
- 1-Ethenyl-3,5-Bis(Trifluoromethyl)Benzene Synonym
- Benzene, 1-ethenyl-3,5-bis(trifluoromethyl)- Synonym
- 1-Ethenyl-3,5-bis(trifluoromethyl)benzene Synonym
- 3,5-Bis(trifluoromethyl)styrene Synonym
- 3,5-Bis(trifluoromethyl)-1-vinylbenzene Synonym
- 3,5-Bis(trifluoromethyl)-1-ethenylbenzene Synonym
- 1,3-Bis(trifluoromethyl)-5-vinylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.15 g/mol | CAS Common Chemistry |
| 240.146 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3341 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Canonical SMILES | FC(F)(F)C1=CC(C=C)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F6/c1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16/h2-5H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LFICVUCVPKKPFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7-8 °C | CAS Common Chemistry |
| Name | 1-Ethenyl-3,5-bis(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.367200000000001 | RDKit |
| 4.3672 | RDKit | |
| 4.21 | chempirical lib | |
| Molar Refractivity | 46.537000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 240.037369512 g/mol | RDKit |
| Boiling Point | 60 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 240.15 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
