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1,3-Dichloro-2,4,5,6-Tetrafluorobenzene
CAS: 1198-61-4 | C6Cl2F4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1198-61-4
Molecular Formula:
C6Cl2F4
Molecular Mass:
218.96 g/mol
Names and Synonyms:
1,3-Dichloro-2,4,5,6-Tetrafluorobenzene
Benzene, 1,3-dichloro-2,4,5,6-tetrafluoro-
Benzene, 1,3-dichlorotetrafluoro-
1,3-Dichloro-2,4,5,6-tetrafluorobenzene
1,3-Dichlorotetrafluorobenzene
2,4,5,6-Tetrafluoro-1,3-dichlorobenzene
m-Dichlorotetrafluorobenzene
Identifiers:
SMILES:
Fc1c(F)c(Cl)c(F)c(Cl)c1F
InChI:
InChI=1S/C6Cl2F4/c7-1-3(9)2(8)5(11)6(12)4(1)10
Key Properties
Boiling Point
155.0-155.5 °C
CAS Common Chemistry
Melting Point
3.2 °C
CAS Common Chemistry
Density
1.67 g/cm³
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 | 218.96 g/mol | CAS Common Chemistry |
| 218.96399999999997 g/mol | RDKit | |
| 217.93131824 g/mol | RDKit | |
| Density | 1.67 g/cm³ | CAS Common Chemistry |
| 1.6746 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 155.0-155.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(Cl)C(F)=C(Cl)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6Cl2F4/c7-1-3(9)2(8)5(11)6(12)4(1)10 | CAS Common Chemistry |
| InChI Key | InChIKey=LFIJIYWQWRQWQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3.2 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-2,4,5,6-tetrafluorobenzene | 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 | 3.5498 | RDKit |
| Molar Refractivity | 36.294 | RDKit |
