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1,2-Dichloro-4-(Trichloromethyl)Benzene
CAS: 13014-24-9 | C7H3Cl5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13014-24-9
Molecular Formula:
C7H3Cl5
Molecular Mass:
264.37 g/mol
Names and Synonyms:
1,2-Dichloro-4-(Trichloromethyl)Benzene
3,4-Dichlorotrichloromethylbenzene
Benzene, 1,2-dichloro-4-(trichloromethyl)-
Toluene, α,α,α,3,4-pentachloro-
1,2-Dichloro-4-(trichloromethyl)benzene
3,4-Dichlorophenyltrichloromethane
α,α,α,3,4-Pentachlorotoluene
3,4-Dichlorobenzotrichloride
3,4-α,α,α-Pentachlorotoluene
NSC 163901
Identifiers:
SMILES:
Clc1ccc(C(Cl)(Cl)Cl)cc1Cl
InChI:
InChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
Key Properties
Boiling Point
283.1 °C
CAS Common Chemistry
Melting Point
25.8 °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 | 283.1 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ATYLRBXENHNROH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.8 °C | CAS Common Chemistry |
| Name | 1,2-Dichloro-4-(trichloromethyl)benzene | 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 |
