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1,3,5-Trichloro-2,4,6-Trifluorobenzene
CAS: 319-88-0 | C6Cl3F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
319-88-0
Molecular Formula:
C6Cl3F3
Molecular Mass:
235.42 g/mol
Names and Synonyms:
1,3,5-Trichloro-2,4,6-Trifluorobenzene
Benzene, 1,3,5-trichloro-2,4,6-trifluoro-
1,3,5-Trichloro-2,4,6-trifluorobenzene
sym-Trichlorotrifluorobenzene
1,3,5-Trichlorotrifluorobenzene
sym-Trifluorotrichlorobenzene
2,4,6-Trifluorotrichlorobenzene
1,3,5-Trifluorotrichlorobenzene
NSC 109622
Identifiers:
SMILES:
Fc1c(Cl)c(F)c(Cl)c(F)c1Cl
InChI:
InChI=1S/C6Cl3F3/c7-1-4(10)2(8)6(12)3(9)5(1)11
Key Properties
Boiling Point
198.4 °C
CAS Common Chemistry
Melting Point
63 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.42 g/mol | CAS Common Chemistry |
| 235.41899999999998 g/mol | RDKit | |
| 233.9017677 g/mol | RDKit | |
| Boiling Point | 198.4 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(Cl)=C(F)C(Cl)=C(F)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6Cl3F3/c7-1-4(10)2(8)6(12)3(9)5(1)11 | CAS Common Chemistry |
| InChI Key | InChIKey=QPXZZPSKCVNHFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | 1,3,5-Trichloro-2,4,6-trifluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.064100000000001 | RDKit |
| Molar Refractivity | 41.346000000000004 | RDKit |
