Back to Search
O-Chlorobenzotrichloride
CAS: 2136-89-2 | C7H4Cl4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2136-89-2
Molecular Formula:
C7H4Cl4
Molecular Mass:
229.92 g/mol
Names and Synonyms:
O-Chlorobenzotrichloride
Benzene, 1-chloro-2-(trichloromethyl)-
Toluene, o,α,α,α-tetrachloro-
1-Chloro-2-(trichloromethyl)benzene
o-Chlorophenyltrichloromethane
o-Chlorobenzotrichloride
2-Chlorobenzotrichloride
o-Chlorobenzylidyne chloride
α,α,α,2-Tetrachlorotoluene
NSC 59736
Identifiers:
SMILES:
Clc1ccccc1C(Cl)(Cl)Cl
InChI:
InChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
Key Properties
Boiling Point
264.3 °C
CAS Common Chemistry
Melting Point
29.4 °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 | 264.3 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=MFHPYLFZSCSNST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29.4 °C | CAS Common Chemistry |
| Name | o-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 |
