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Molecule
2,6-Difluorobenzyl Chloride
CAS: 697-73-4 · C7H5ClF2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 697-73-4
- Molecular Formula
- C7H5ClF2
- Molecular Mass
- 162.57 g/mol
Identifiers
CAS Registry Number
697-73-4
SMILES
Fc1cccc(F)c1CCl
InChI Key
MJXRENZUAQXZGJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
Names and Synonyms
- 2,6-Difluorobenzyl Chloride Systematic Name
- Benzene, 2-(chloromethyl)-1,3-difluoro- Synonym
- Toluene, α-chloro-2,6-difluoro- Synonym
- 2-(Chloromethyl)-1,3-difluorobenzene Synonym
- 2,6-Difluorobenzyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.57 g/mol | CAS Common Chemistry |
| 162.566 g/mol | RDKit | |
| 162.563 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=CC(F)=C1CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MJXRENZUAQXZGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Difluorobenzyl 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 | 2.7036000000000016 | RDKit |
| 2.7036 | RDKit | |
| 2.8 | chempirical lib | |
| Molar Refractivity | 35.915000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 162.00478428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 162.57 g/mol. Edit any field — others recompute live.
