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Molecule
1,3-Bis(Trichloromethyl)Benzene
CAS: 881-99-2 · C8H4Cl6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 881-99-2
- Molecular Formula
- C8H4Cl6
- Molecular Mass
- 312.84 g/mol
Identifiers
CAS Registry Number
881-99-2
SMILES
ClC(Cl)(Cl)c1cccc(C(Cl)(Cl)Cl)c1
InChI Key
GGZIUXGYCNYNNV-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
Names and Synonyms
- 1,3-Bis(Trichloromethyl)Benzene Systematic Name
- Benzene, 1,3-bis(trichloromethyl)- Synonym
- m-Xylene, α,α,α,α′,α′,α′-hexachloro- Synonym
- 1,3-Bis(trichloromethyl)benzene Synonym
- α,α,α,α′,α′,α′-Hexachloro-m-xylene Synonym
- m-Bis(trichloromethyl)benzene Synonym
- 3-(Trichloromethyl)benzotrichloride Synonym
- NSC 41882 Synonym
- 1,3-Di(trichloromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.84 g/mol | CAS Common Chemistry |
| 312.83799999999997 g/mol | RDKit | |
| 312.838 g/mol | RDKit | |
| 312.82 g/mol | chempirical lib | |
| Canonical SMILES | ClC(Cl)(Cl)C1=CC=CC(=C1)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=GGZIUXGYCNYNNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C | CAS Common Chemistry |
| Name | 1,3-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 |
| Boiling Point | 113-116 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 312.84 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4Cl6.
