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4-Chlorobenzotrichloride
CAS: 5216-25-1 | C7H4Cl4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5216-25-1
Molecular Formula:
C7H4Cl4
Molecular Mass:
229.92 g/mol
Names and Synonyms:
4-Chlorobenzotrichloride
Benzene, 1-chloro-4-(trichloromethyl)-
Toluene, p,α,α,α-tetrachloro-
1-Chloro-4-(trichloromethyl)benzene
p-Chlorobenzotrichloride
p-Chlorophenyltrichloromethane
4-Chlorobenzotrichloride
4,α,α,α-Tetrachlorotoluene
p,α,α,α-Tetrachlorotoluene
α,α,α,4-Tetrachlorotoluene
p-(Trichloromethyl)chlorobenzene
α,α,α,p-Tetrachlorotoluene
α,α,α-Trichloro-4-chlorotoluene
p-Chloro-α,α,α-trichlorotoluene
Identifiers:
SMILES:
Clc1ccc(C(Cl)(Cl)Cl)cc1
InChI:
InChI=1S/C7H4Cl4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
Key Properties
Boiling Point
245 °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 | 229.92 g/mol | CAS Common Chemistry |
| 229.921 g/mol | RDKit | |
| 227.906710848 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 50.689000000000014 | RDKit |
