Back to Search
1-Chloro-4-Fluoro-2-Methylbenzene
CAS: 33406-96-1 | C7H6ClF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33406-96-1
Molecular Formula:
C7H6ClF
Molecular Weight:
144.576 g/mol
Names and Synonyms:
1-Chloro-4-Fluoro-2-Methylbenzene
6,3-Chlorofluorotoluene
2-Chloro-5-fluorotoluene
1-Chloro-4-fluoro-2-methylbenzene
Toluene, 2-chloro-5-fluoro-
Benzene, 1-chloro-4-fluoro-2-methyl-
Identifiers:
SMILES:
Cc1cc(F)ccc1Cl
InChI:
InChI=1S/C7H6ClF/c1-5-4-6(9)2-3-7(5)8/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 | 144.58 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC=C(Cl)C(=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H6ClF/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NIOGDCDTKPQEAT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Chloro-4-fluoro-2-methylbenzene None | Legacy Database |
| LogP | 2.7875200000000016 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.576 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.014206092 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 | 36.147000000000006 | RDKit |
