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2,6-Dichlorobenzylidene Chloride
CAS: 81-19-6 | C7H4Cl4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81-19-6
Molecular Formula:
C7H4Cl4
Molecular Mass:
229.92 g/mol
Names and Synonyms:
2,6-Dichlorobenzylidene Chloride
Benzene, 1,3-dichloro-2-(dichloromethyl)-
Toluene, α,α,2,6-tetrachloro-
1,3-Dichloro-2-(dichloromethyl)benzene
α,α,2,6-Tetrachlorotoluene
2,6-Dichlorobenzal chloride
2,6-Dichlorobenzylidene chloride
2,6,α,α-Tetrachlorotoluene
NSC 79866
Identifiers:
SMILES:
Clc1cccc(Cl)c1C(Cl)Cl
InChI:
InChI=1S/C7H4Cl4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,7H
Key Properties
Boiling Point
124-126 °C @ Press: 16 Torr
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 | 229.92 g/mol | CAS Common Chemistry |
| 229.921 g/mol | RDKit | |
| 227.906710848 g/mol | RDKit | |
| Boiling Point | 124-126 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,7H | CAS Common Chemistry |
| InChI Key | InChIKey=QQPXXHAEIGVZKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dichlorobenzylidene chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 4.469600000000001 | RDKit |
| Molar Refractivity | 50.90900000000001 | RDKit |
