Basic information
- CAS
551-76-8- Standard SMILES
Cc1c(Cl)cc(Cl)c(O)c1Cl- InChIKey
QTAATZDGGZYBDC-UHFFFAOYSA-N- Molecular formula
- C7H5Cl3O
- Average molar mass
- 211.5 g/mol
- Monoisotopic mass
- 209.940598
Names & identifiers
- Preferred name
- 2,4,6-Trichloro-m-cresol
- IUPAC
- 2,4,6-trichloro-3-methylphenol
- English name
- 2,4,6-trichloro-m-cresol
- Molecular formula
- C7H5Cl3O
- Molecular weight
- 211.47
Names & synonyms
2,4,6-Trichloro-m-cresol2,4,6-TRICHLORO-3-METHYLPHENOL551-76-8Phenol, 2,4,6-trichloro-3-methyl-UNII-D0H0QF5KL9D0H0QF5KL9DTXSID30203623M-CRESOL, 2,4,6-TRICHLORO-2,4,6-TRICHLORO-M-CRESOL [MI]RefChem:82092DTXCID601261142,4,6-Trichlor-m-kresol
Show more names
SCHEMBL10771021Q27275937
Database identifiers
- CAS
551-76-8- PubChem CID
- 11085
- DTXSID
DTXSID30203623- UNII
- D0H0QF5KL9
- Nikkaji
- J28.694J
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
Physicochemical properties
- Melting point
- 46 °C · 46°C
- Boiling point
- 303.65 °C · 303.65°C (rough estimate)
- Density
- 1.4907 · 1.4907 (rough estimate)
- refractive index
- 1.551 · 1.5510 (estimate)
- pka
- 6.71 · 6.71±0.28(Predicted)
- Water Solubility
- 112.1 mg/L · 112.1mg/L(25 ºC)
- FDA UNII
- 0 H0QF5KL9 · D0H0QF5KL9
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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