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Molecule
2,4-Dichloro-1,3,5-Trifluorobenzene
CAS: 2368-53-8 · C6HCl2F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2368-53-8
- Molecular Formula
- C6HCl2F3
- Molecular Mass
- 200.97 g/mol
Identifiers
CAS Registry Number
2368-53-8
SMILES
Fc1cc(F)c(Cl)c(F)c1Cl
InChI Key
UOGVNYNJSZHQCN-UHFFFAOYSA-N
InChI
InChI=1S/C6HCl2F3/c7-4-2(9)1-3(10)5(8)6(4)11/h1H
Names and Synonyms
- 2,4-Dichloro-1,3,5-Trifluorobenzene Systematic Name
- Benzene, 2,4-dichloro-1,3,5-trifluoro- Synonym
- 2,4-Dichloro-1,3,5-trifluorobenzene Synonym
- 1,3,5-Trifluoro-2,4-dichlorobenzene Synonym
- 1,3-Dichloro-2,4,6-trifluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.97 g/mol | CAS Common Chemistry |
| 200.974 g/mol | RDKit | |
| 200.968 g/mol | chempirical lib | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.599 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 161-162 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C(Cl)=C(F)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6HCl2F3/c7-4-2(9)1-3(10)5(8)6(4)11/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=UOGVNYNJSZHQCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -11--10 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-1,3,5-trifluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.4107000000000003 | RDKit |
| 3.4107 | RDKit | |
| 3.27 | chempirical lib | |
| Molar Refractivity | 36.336000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.940740052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 200.97 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
