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1,2,3,5-Tetrachlorobenzene
CAS: 634-90-2 | C6H2Cl4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
634-90-2
Molecular Formula:
C6H2Cl4
Molecular Mass:
215.89 g/mol
Names and Synonyms:
1,2,3,5-Tetrachlorobenzene
Benzene, 1,2,3,5-tetrachloro-
1,2,3,5-Tetrachlorobenzene
1,2,4,6-Tetrachlorobenzene
NSC 78934
Identifiers:
SMILES:
Clc1cc(Cl)c(Cl)c(Cl)c1
InChI:
InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
Key Properties
Boiling Point
246 °C
CAS Common Chemistry
Melting Point
51 °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 | 215.89 g/mol | CAS Common Chemistry |
| 215.894 g/mol | RDKit | |
| 213.891060784 g/mol | RDKit | |
| Boiling Point | 246 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(Cl)=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=QZYNWJQFTJXIRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | 1,2,3,5-Tetrachlorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 4.3002 | RDKit |
| Molar Refractivity | 46.482000000000006 | RDKit |
