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Molecule
1,2,3,4-Tetrafluoro-5-(Trifluoromethyl)Benzene
CAS: 654-53-5 · C7HF7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 654-53-5
- Molecular Formula
- C7HF7
- Molecular Mass
- 218.07 g/mol
Identifiers
CAS Registry Number
654-53-5
SMILES
Fc1cc(C(F)(F)F)c(F)c(F)c1F
InChI Key
ZWVOHERGWLDGFT-UHFFFAOYSA-N
InChI
InChI=1S/C7HF7/c8-3-1-2(7(12,13)14)4(9)6(11)5(3)10/h1H
Names and Synonyms
- 1,2,3,4-Tetrafluoro-5-(Trifluoromethyl)Benzene Synonym
- Benzene, 1,2,3,4-tetrafluoro-5-(trifluoromethyl)- Synonym
- Toluene, α,α,α,2,3,4,5-heptafluoro- Synonym
- 1,2,3,4-Tetrafluoro-5-(trifluoromethyl)benzene Synonym
- 2,3,4,5-Tetrafluorobenzotrifluoride Synonym
- α,α,α,2,3,4,5-Heptafluorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.07 g/mol | CAS Common Chemistry |
| 218.07099999999997 g/mol | RDKit | |
| 218.071 g/mol | RDKit | |
| Boiling Point | 102-105.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(C(F)=C(F)C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7HF7/c8-3-1-2(7(12,13)14)4(9)6(11)5(3)10/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZWVOHERGWLDGFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrafluoro-5-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.2618 | RDKit |
| Molar Refractivity | 31.276000000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 217.996647572 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 218.07 g/mol. Edit any field — others recompute live.
