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Molecule
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
Identifiers
CAS Registry Number
81-19-6
SMILES
Clc1cccc(Cl)c1C(Cl)Cl
InChI Key
QQPXXHAEIGVZKQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,7H
Names and Synonyms
- 2,6-Dichlorobenzylidene Chloride Synonym
- Benzene, 1,3-dichloro-2-(dichloromethyl)- Synonym
- Toluene, α,α,2,6-tetrachloro- Synonym
- 1,3-Dichloro-2-(dichloromethyl)benzene Synonym
- α,α,2,6-Tetrachlorotoluene Synonym
- 2,6-Dichlorobenzal chloride Synonym
- 2,6-Dichlorobenzylidene chloride Synonym
- 2,6,α,α-Tetrachlorotoluene Synonym
- NSC 79866 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.92 g/mol | CAS Common Chemistry |
| 229.921 g/mol | RDKit | |
| 229.909 g/mol | chempirical lib | |
| 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 |
| 4.4696 | RDKit | |
| Molar Refractivity | 50.90900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 227.906710848 g/mol | RDKit |
| Boiling Point | 124-126 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 229.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Cl4.
