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Molecule
Perfluorotoluene
CAS: 434-64-0 · C7F8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 434-64-0
- Molecular Formula
- C7F8
- Molecular Mass
- 236.06 g/mol
Identifiers
CAS Registry Number
434-64-0
SMILES
Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChI Key
USPWUOFNOTUBAD-UHFFFAOYSA-N
InChI
InChI=1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10
Names and Synonyms
- Perfluorotoluene Synonym
- Benzene, 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)- Synonym
- Toluene, octafluoro- Synonym
- Benzene, pentafluoro(trifluoromethyl)- Synonym
- 1,2,3,4,5-Pentafluoro-6-(trifluoromethyl)benzene Synonym
- Perfluorotoluene Synonym
- Octafluorotoluene Synonym
- (Trifluoromethyl)pentafluorobenzene Synonym
- Pentafluorobenzotrifluoride Synonym
- Pentafluoro(trifluoromethyl)benzene Synonym
- 1-Trifluoromethyl-2,3,4,5,6-pentafluorobenzene Synonym
- NSC 88302 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.06 g/mol | CAS Common Chemistry |
| 236.06099999999995 g/mol | RDKit | |
| 236.061 g/mol | RDKit | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.660 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorotoluene | CAS Common Chemistry |
| Boiling Point | 104.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10 | CAS Common Chemistry |
| InChI Key | InChIKey=USPWUOFNOTUBAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -65.6 °C | CAS Common Chemistry |
| Name | Octafluorotoluene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4009 | RDKit |
| Molar Refractivity | 31.234000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 235.98722576 g/mol | RDKit |
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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Quick conversion
MW = 236.06 g/mol; density = 1.660 g/mL. Edit any field — others recompute live.
