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2,4-Difluoro-1-Methylbenzene
CAS: 452-76-6 | C7H6F2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452-76-6
Molecular Formula:
C7H6F2
Molecular Weight:
128.121 g/mol
Names and Synonyms:
2,4-Difluoro-1-Methylbenzene
NSC 3465
2,4-Difluorobenzyl
2,4-Difluorotoluene
2,4-Difluoro-1-methylbenzene
Toluene, 2,4-difluoro-
Benzene, 2,4-difluoro-1-methyl-
Identifiers:
SMILES:
Cc1ccc(F)cc1F
InChI:
InChI=1S/C7H6F2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.12 g/mol | Legacy Database |
| cas-boiling-point | 117 °C @ Press: 775 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(C(F)=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H6F2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MPXDAIBTYWGBSL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -35 °C None | Legacy Database |
| cas-name | 2,4-Difluoro-1-methylbenzene None | Legacy Database |
| LogP | 2.2732200000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.121 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.043756632 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.094999999999995 | RDKit |
