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2-Chloro-6-Fluorobenzyl Chloride
CAS: 55117-15-2 | C7H5Cl2F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55117-15-2
Molecular Formula:
C7H5Cl2F
Molecular Mass:
179.02 g/mol
Names and Synonyms:
2-Chloro-6-Fluorobenzyl Chloride
Benzene, 1-chloro-2-(chloromethyl)-3-fluoro-
1-Chloro-2-(chloromethyl)-3-fluorobenzene
2-Chloro-6-fluorobenzyl chloride
α,2-Dichloro-6-fluorotoluene
1-Chloro-2-chloromethyl-3-fluorobenzene
Identifiers:
SMILES:
Fc1cccc(Cl)c1CCl
InChI:
InChI=1S/C7H5Cl2F/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
Key Properties
Melting Point
41-43 °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 | 179.02 g/mol | CAS Common Chemistry |
| 179.021 g/mol | RDKit | |
| 177.97523374 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(Cl)=C1CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2F/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MJGOLNNLNQQIHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-43 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-fluorobenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.217900000000001 | RDKit |
| Molar Refractivity | 40.96700000000001 | RDKit |
