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1,2,4,5-Tetrafluoro-3-Methylbenzene
CAS: 5230-78-4 | C7H4F4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5230-78-4
Molecular Formula:
C7H4F4
Molecular Mass:
164.10 g/mol
Names and Synonyms:
1,2,4,5-Tetrafluoro-3-Methylbenzene
Benzene, 1,2,4,5-tetrafluoro-3-methyl-
Toluene, 2,3,5,6-tetrafluoro-
1,2,4,5-Tetrafluoro-3-methylbenzene
2,3,5,6-Tetrafluorotoluene
NSC 97004
Identifiers:
SMILES:
Cc1c(F)c(F)cc(F)c1F
InChI:
InChI=1S/C7H4F4/c1-3-6(10)4(8)2-5(9)7(3)11/h2H,1H3
Key Properties
Boiling Point
125.5 °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 | 164.10 g/mol | CAS Common Chemistry |
| 164.10099999999997 g/mol | RDKit | |
| 164.024913008 g/mol | RDKit | |
| Boiling Point | 125.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C(F)=C(C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F4/c1-3-6(10)4(8)2-5(9)7(3)11/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=POMGTQLCZJZYAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,4,5-Tetrafluoro-3-methylbenzene | 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 | 2.5514200000000002 | RDKit |
| Molar Refractivity | 31.011 | RDKit |
