Back to Search
Molecule
1,4-Bis(Trichloromethyl)Benzene
CAS: 68-36-0 · C8H4Cl6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68-36-0
- Molecular Formula
- C8H4Cl6
- Molecular Mass
- 312.84 g/mol
Identifiers
CAS Registry Number
68-36-0
SMILES
ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1
InChI Key
OTEKOJQFKOIXMU-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
Names and Synonyms
- 1,4-Bis(Trichloromethyl)Benzene Systematic Name
- Benzene, 1,4-bis(trichloromethyl)- Synonym
- p-Xylene, α,α,α,α′,α′,α′-hexachloro- Synonym
- 1,4-Bis(trichloromethyl)benzene Synonym
- Chloxyl Synonym
- Hetol Synonym
- p-Bis(trichloromethyl)benzene Synonym
- Bitriben Synonym
- α,α,α,α′,α′,α′-Hexachloro-p-xylene Synonym
- ω,ω′-Hexachloro-p-xylene Synonym
- ω-Hexachloro-p-xylene Synonym
- p-Bis(perchloromethyl)benzene Synonym
- 1,4-di(Trichloromethyl)benzene Synonym
- Hexachloroparaxylol Synonym
- Chloksil Synonym
- Cloxil Synonym
- Chloxil Synonym
- Khloxil Synonym
- Hexachloroxylene Synonym
- Hexichol Synonym
- NSC 41883 Synonym
- Geksol Synonym
- Chloxyle Synonym
- Polytrem Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.84 g/mol | CAS Common Chemistry |
| 312.838 g/mol | RDKit | |
| 312.82 g/mol | chempirical lib | |
| Density | 1.78 g/cm³ | CAS Common Chemistry |
| 1.778 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Bis(trichloromethyl)benzene | CAS Common Chemistry |
| Boiling Point | 213 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Cl)C1=CC=C(C=C1)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OTEKOJQFKOIXMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | 1,4-Bis(trichloromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 5.340000000000002 | RDKit |
| 5.34 | RDKit | |
| 5.45 | chempirical lib | |
| Molar Refractivity | 64.91600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 309.844416208 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
Convert
Quick conversion
MW = 312.84 g/mol; density = 1.780 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4Cl6.
