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1-Chloro-2-Fluoro-3-Methylbenzene
CAS: 85089-31-2 | C7H6ClF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85089-31-2
Molecular Formula:
C7H6ClF
Molecular Weight:
144.576 g/mol
Names and Synonyms:
1-Chloro-2-Fluoro-3-Methylbenzene
3-Chloro-2-fluorotoluene
1-Chloro-2-fluoro-3-methylbenzene
Benzene, 1-chloro-2-fluoro-3-methyl-
Identifiers:
SMILES:
Cc1cccc(Cl)c1F
InChI:
InChI=1S/C7H6ClF/c1-5-3-2-4-6(8)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 | 144.58 g/mol | Legacy Database |
| cas-canonical-smile | FC=1C(Cl)=CC=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C7H6ClF/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LHPJOUKIBAEPMW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Chloro-2-fluoro-3-methylbenzene None | Legacy Database |
| LogP | 2.7875200000000007 | 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 |
