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Molecule
1,3,5-Trifluoro-2-(Trifluoromethyl)Benzene
CAS: 122030-04-0 · C7H2F6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122030-04-0
- Molecular Formula
- C7H2F6
- Molecular Mass
- 200.08 g/mol
Identifiers
CAS Registry Number
122030-04-0
SMILES
Fc1cc(F)c(C(F)(F)F)c(F)c1
InChI Key
SGPXFVDJRSZIPK-UHFFFAOYSA-N
InChI
InChI=1S/C7H2F6/c8-3-1-4(9)6(5(10)2-3)7(11,12)13/h1-2H
Names and Synonyms
- 1,3,5-Trifluoro-2-(Trifluoromethyl)Benzene Synonym
- Benzene, 1,3,5-trifluoro-2-(trifluoromethyl)- Synonym
- 1,3,5-Trifluoro-2-(trifluoromethyl)benzene Synonym
- 2,4,6-Trifluorobenzo trifluoride Synonym
- 2,4,6-Trifluoro-1-(trifluoromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.08 g/mol | CAS Common Chemistry |
| 200.081 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(F)C(=C(F)C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2F6/c8-3-1-4(9)6(5(10)2-3)7(11,12)13/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=SGPXFVDJRSZIPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,5-Trifluoro-2-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.1227 | RDKit |
| 3.39 | chempirical lib | |
| Molar Refractivity | 31.318 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 200.006069384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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 = 200.08 g/mol. Edit any field — others recompute live.
