3,4,5-Trichloroguaiacol
Basic information
- CAS
57057-83-7- Standard SMILES
COc1c(O)cc(Cl)c(Cl)c1Cl- InChIKey
RKEHLKXRUVUBJN-UHFFFAOYSA-N- Molecular formula
- C7H5Cl3O2
- Average molar mass
- 227.5 g/mol
- Monoisotopic mass
- 225.935512
Names & identifiers
- Preferred name
- 3,4,5-Trichloroguaiacol
- IUPAC
- 3,4,5-trichloro-2-methoxyphenol
- English name
- 3,4,5-trichloroguaiacol
- Molecular formula
- C7H5Cl3O2
- Molecular weight
- 227.47
Names & synonyms
3,4,5-TRICHLOROGUAIACOL57057-83-73,4,5-trichloro-2-methoxyphenolPhenol, 3,4,5-trichloro-2-methoxy-CKU7F6F2EDDTXSID7052232RefChem:90909DTXCID20308033,4,5-TCG2-Methoxy-trichlorophenolBRN 2449646tricloroguaiacol
Show more names
2,4,6-TRICHLOROGUAIACOL
Phenol, 2-methoxy-trichloro-UNII-CKU7F6F2EDorb1690445SCHEMBL6298494RKEHLKXRUVUBJN-UHFFFAOYSA-NAKOS040758203DB-331823HY-133601
Database identifiers
- CAS
57057-83-7- PubChem CID
- 42115
- DTXSID
DTXSID7052232- UNII
- CKU7F6F2ED
- Nikkaji
- J86.604K
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 156
Experimental & physicochemical properties
LogP3.77
Physicochemical properties
- Boiling point
- 325.7 °C · 325.7°C (rough estimate)
- Density
- 1.5661 · 1.5661 (rough estimate)
- refractive index
- 1.4483 · 1.4483 (estimate)
- Henry's Law Constant
- 1.1 · 1.1×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- FDA UNII
- 7 F6F2ED · CKU7F6F2ED
- EPA Substance Registry System
- 3 · 3,4,5-Trichloroguaiacol (57057-83-7)
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 2980 mg/kg TXAPA9 45,295,78
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orl-rat: 2980 mg/kg TXAPA9 45,295,78
Chemistry & industry
Applications
Uses3,4,5-Trichloroguaiacol is a phenolic compound occurring in effluents from bleached kraft pulp mills[1].
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Compound notes
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