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Molecule
4-Chlorobenzotrichloride
CAS: 5216-25-1 · C7H4Cl4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5216-25-1
- Molecular Formula
- C7H4Cl4
- Molecular Mass
- 229.92 g/mol
Identifiers
CAS Registry Number
5216-25-1
SMILES
Clc1ccc(C(Cl)(Cl)Cl)cc1
InChI Key
LVZPKYYPPLUECL-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
Names and Synonyms
- 4-Chlorobenzotrichloride Systematic Name
- Benzene, 1-chloro-4-(trichloromethyl)- Synonym
- Toluene, p,α,α,α-tetrachloro- Synonym
- 1-Chloro-4-(trichloromethyl)benzene Synonym
- p-Chlorobenzotrichloride Synonym
- p-Chlorophenyltrichloromethane Synonym
- 4-Chlorobenzotrichloride Synonym
- 4,α,α,α-Tetrachlorotoluene Synonym
- p,α,α,α-Tetrachlorotoluene Synonym
- α,α,α,4-Tetrachlorotoluene Synonym
- p-(Trichloromethyl)chlorobenzene Synonym
- α,α,α,p-Tetrachlorotoluene Synonym
- α,α,α-Trichloro-4-chlorotoluene Synonym
- p-Chloro-α,α,α-trichlorotoluene 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 | |
| Boiling Point | 245 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=LVZPKYYPPLUECL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chlorobenzotrichloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.1667000000000005 | RDKit |
| 4.1667 | RDKit | |
| 3.93 | chempirical lib | |
| Molar Refractivity | 50.689000000000014 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 |
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.
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MW = 229.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Cl4.
