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2,4-Dichlorobenzotrichloride
CAS: 13014-18-1 | C7H3Cl5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13014-18-1
Molecular Formula:
C7H3Cl5
Molecular Mass:
264.37 g/mol
Names and Synonyms:
2,4-Dichlorobenzotrichloride
Benzene, 2,4-dichloro-1-(trichloromethyl)-
Toluene, α,α,α,2,4-pentachloro-
2,4-Dichloro-1-(trichloromethyl)benzene
2,4-Dichlorophenyltrichloromethane
2,4,α,α,α-Pentachlorotoluene
1,3-Dichloro-4-(trichloromethyl)benzene
2,4-Dichlorobenzotrichloride
α,α,α,2,4-Pentachlorotoluene
NSC 403840
Identifiers:
SMILES:
Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1
InChI:
InChI=1S/C7H3Cl5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H
Key Properties
Boiling Point
146-151 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
47-48 °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 | 264.37 g/mol | CAS Common Chemistry |
| 264.366 g/mol | RDKit | |
| 261.867738496 g/mol | RDKit | |
| Boiling Point | 146-151 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KZSNBJMYJWDVTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48 °C | CAS Common Chemistry |
| Name | 2,4-Dichlorobenzotrichloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.8201 | RDKit |
| Molar Refractivity | 55.69900000000001 | RDKit |
