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1,2,4,5-Tetrafluorobenzene
CAS: 327-54-8 | C6H2F4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
327-54-8
Molecular Formula:
C6H2F4
Molecular Weight:
150.07399999999998 g/mol
Names and Synonyms:
1,2,4,5-Tetrafluorobenzene
NSC 10249
p-Tetrafluorobenzene
2,3,5,6-Tetrafluorobenzene
1,2,4,5-Tetrafluorobenzene
Benzene, 1,2,4,5-tetrafluoro-
Identifiers:
SMILES:
Fc1cc(F)c(F)cc1F
InChI:
InChI=1S/C6H2F4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.07399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.009262944 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2430000000000003 | RDKit |
| molecular_mass | 150.07 g/mol | Legacy Database |
| density | 1.43 g/cm³ | Legacy Database |
| cas-boiling-point | 90.2 °C None | Legacy Database |
| cas-canonical-smile | FC=1C=C(F)C(F)=CC1F None | Legacy Database |
| cas-density | 1.4256 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H2F4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H None | Legacy Database |
| cas-inchi-key | InChIKey=SDXUIOOHCIQXRP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 4.5 °C None | Legacy Database |
| cas-name | 1,2,4,5-Tetrafluorobenzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.274 | RDKit |
