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2,6-Dichlorobenzyl Chloride
CAS: 2014-83-7 | C7H5Cl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2014-83-7
Molecular Formula:
C7H5Cl3
Molecular Mass:
195.48 g/mol
Names and Synonyms:
2,6-Dichlorobenzyl Chloride
Benzene, 1,3-dichloro-2-(chloromethyl)-
Toluene, α,2,6-trichloro-
1,3-Dichloro-2-(chloromethyl)benzene
2,6-Dichlorobenzyl chloride
α,2,6-Trichlorotoluene
2-Chloromethyl-1,3-dichlorobenzene
(2,6-Dichlorophenyl)methyl chloride
NSC 86116
Identifiers:
SMILES:
ClCc1c(Cl)cccc1Cl
InChI:
InChI=1S/C7H5Cl3/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
Key Properties
Boiling Point
135 °C
CAS Common Chemistry
Melting Point
39-40 °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 | 195.48 g/mol | CAS Common Chemistry |
| 195.476 g/mol | RDKit | |
| 193.9456832 g/mol | RDKit | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl3/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LBOBESSDSGODDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-40 °C | CAS Common Chemistry |
| Name | 2,6-Dichlorobenzyl 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 | 3.7322000000000015 | RDKit |
| Molar Refractivity | 46.01900000000001 | RDKit |
