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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
Identifiers
CAS Registry Number
319-88-0
SMILES
Fc1c(Cl)c(F)c(Cl)c(F)c1Cl
InChI Key
QPXZZPSKCVNHFW-UHFFFAOYSA-N
InChI
InChI=1S/C6Cl3F3/c7-1-4(10)2(8)6(12)3(9)5(1)11
Names and Synonyms
- 1,3,5-Trichloro-2,4,6-Trifluorobenzene Systematic Name
- Benzene, 1,3,5-trichloro-2,4,6-trifluoro- Synonym
- 1,3,5-Trichloro-2,4,6-trifluorobenzene Synonym
- sym-Trichlorotrifluorobenzene Synonym
- 1,3,5-Trichlorotrifluorobenzene Synonym
- sym-Trifluorotrichlorobenzene Synonym
- 2,4,6-Trifluorotrichlorobenzene Synonym
- 1,3,5-Trifluorotrichlorobenzene Synonym
- NSC 109622 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.42 g/mol | CAS Common Chemistry |
| 235.41899999999998 g/mol | RDKit | |
| 235.419 g/mol | RDKit | |
| 235.41 g/mol | chempirical lib | |
| 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 |
| 4.0641 | RDKit | |
| 3.84 | chempirical lib | |
| Molar Refractivity | 41.346000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.9017677 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
