HuagongsheHuagongshe Chemistry Print Report · For research reference only
4,5,6-Trichloroguaiacol
4,5,6-trichloroguaiacol · 2-METHOXY-4,5,6-TRICHLOROPHENOL · Phenol, 2,3,4-trichloro-6-methoxy-
Identifiers & Physical Properties
| CAS No. | 2668-24-8 |
|---|---|
| Molecular formula | C7H5Cl3O2 |
| Average molar mass | 227.5 g/mol |
| Monoisotopic mass | 225.935512 g/mol |
| SMILES | COc1cc(Cl)c(Cl)c(Cl)c1O |
| InChIKey | NIAJPNQTKGWEOI-UHFFFAOYSA-N |
| PubChem CID | 17577 |
| DTXSID | DTXSID00858745 |
Chemical & Physical Properties
| XLogP | 3.8 |
|---|---|
| Topological polar surface area | 29.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 156 |
| LogP (partition coefficient) | 3.72 |
| Melting point | 111-112 °C |
| Boiling point | 325.7°C (rough estimate) |
| Density | 1.5661 (rough estimate) |
| Refractive index | 1.4483 (estimate) |
| pKa (acidity coefficient) | 7.11±0.28(Predicted) |
| Henry's law constant | 7.4×100 mol/(m3Pa) at 25℃, Mackay et al. (2006) |
| FDA UNII | 39Q8MK30WF |
| EPA Substance Registry System | 4,5,6-Trichloroguaiacol (2668-24-8) |
| Toxicity | msc-ham-lng 30 mg/L CMSHAF 14,1617,85 |
Safety & Regulations
| Toxicity | msc-ham-lng 30 mg/L CMSHAF 14,1617,85 |
|---|
Applications & Uses
Uses
4,5,6-Trichloroguaiacol is a phenolic compound occurring in effluents from bleached kraft pulp mills[1].