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Molecule
3,4,5-Trichlorobenzotrifluoride
CAS: 50594-82-6 · C7H2Cl3F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50594-82-6
- Molecular Formula
- C7H2Cl3F3
- Molecular Mass
- 249.45 g/mol
Identifiers
CAS Registry Number
50594-82-6
SMILES
FC(F)(F)c1cc(Cl)c(Cl)c(Cl)c1
InChI Key
FBKFIAIRSQOXJR-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl3F3/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
Names and Synonyms
- 3,4,5-Trichlorobenzotrifluoride Synonym
- Benzene, 1,2,3-trichloro-5-(trifluoromethyl)- Synonym
- 1,2,3-Trichloro-5-(trifluoromethyl)benzene Synonym
- 3,4,5-Trichloro-α,α,α-trifluorotoluene Synonym
- 3,4,5-Trichlorobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.45 g/mol | CAS Common Chemistry |
| 249.446 g/mol | RDKit | |
| 249.437 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC(Cl)=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl3F3/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=FBKFIAIRSQOXJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4,5-Trichlorobenzotrifluoride | 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 | 4.6656 | RDKit |
| 4.23 | chempirical lib | |
| Molar Refractivity | 46.47400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 247.917417764 g/mol | RDKit |
| Boiling Point | 82-86 °C @ 10 Torr | CAS Common Chemistry |
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 = 249.45 g/mol. Edit any field — others recompute live.
