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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 Mass:
128.12 g/mol
Names and Synonyms:
2,4-Difluoro-1-Methylbenzene
Benzene, 2,4-difluoro-1-methyl-
Toluene, 2,4-difluoro-
2,4-Difluoro-1-methylbenzene
2,4-Difluorotoluene
2,4-Difluorobenzyl
NSC 3465
Identifiers:
SMILES:
Cc1ccc(F)cc1F
InChI:
InChI=1S/C7H6F2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3
Key Properties
Boiling Point
117 °C @ Press: 775 Torr
CAS Common Chemistry
Melting Point
-35 °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 | 128.12 g/mol | CAS Common Chemistry |
| 128.121 g/mol | RDKit | |
| 128.043756632 g/mol | RDKit | |
| Boiling Point | 117 °C @ Press: 775 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(C(F)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MPXDAIBTYWGBSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35 °C | CAS Common Chemistry |
| Name | 2,4-Difluoro-1-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.2732200000000002 | RDKit |
| Molar Refractivity | 31.094999999999995 | RDKit |
