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Molecule
2-Chloro-6-Fluorobenzyl Chloride
CAS: 55117-15-2 · C7H5Cl2F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55117-15-2
- Molecular Formula
- C7H5Cl2F
- Molecular Mass
- 179.02 g/mol
Identifiers
CAS Registry Number
55117-15-2
SMILES
Fc1cccc(Cl)c1CCl
InChI Key
MJGOLNNLNQQIHR-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl2F/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
Names and Synonyms
- 2-Chloro-6-Fluorobenzyl Chloride Systematic Name
- Benzene, 1-chloro-2-(chloromethyl)-3-fluoro- Synonym
- 1-Chloro-2-(chloromethyl)-3-fluorobenzene Synonym
- 2-Chloro-6-fluorobenzyl chloride Synonym
- α,2-Dichloro-6-fluorotoluene Synonym
- 1-Chloro-2-chloromethyl-3-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.02 g/mol | CAS Common Chemistry |
| 179.021 g/mol | RDKit | |
| 179.015 g/mol | chempirical lib | |
| 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 |
| 3.2179 | RDKit | |
| 3.08 | chempirical lib | |
| Molar Refractivity | 40.96700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 177.97523374 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 179.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl2F.
