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Molecule
1,2,4,5-Tetrachlorobenzene
CAS: 95-94-3 · C6H2Cl4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-94-3
- Molecular Formula
- C6H2Cl4
- Molecular Mass
- 215.89 g/mol
Identifiers
CAS Registry Number
95-94-3
SMILES
Clc1cc(Cl)c(Cl)cc1Cl
InChI Key
JHBKHLUZVFWLAG-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
Names and Synonyms
- 1,2,4,5-Tetrachlorobenzene Systematic Name
- Benzene, 1,2,4,5-tetrachloro- Synonym
- 1,2,4,5-Tetrachlorobenzene Synonym
- s-Tetrachlorobenzene Synonym
- NSC 27003 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.89 g/mol | CAS Common Chemistry |
| 215.894 g/mol | RDKit | |
| 215.882 g/mol | chempirical lib | |
| Density | 183.30 g/cm³ | CAS Common Chemistry |
| 183.3 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 244.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(Cl)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=JHBKHLUZVFWLAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139.5 °C | CAS Common Chemistry |
| Name | 1,2,4,5-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 213.891060784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 215.89 g/mol; density = 183.300 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2Cl4.
