(2,4,6-trichlorophenyl)methanol

• ChemBase ID: 70721
• Molecular Formular: C7H5Cl3O
• Molecular Mass: 211.473
• Monoisotopic Mass: 209.94059782
• SMILES: C(c1c(cc(cc1Cl)Cl)Cl)O
• Canonical SMILES: OCc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl3O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2,11H,3H2
• InChIKey: WKJWKKDGJLKFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trichlorophenyl)methanol
• IUPAC Traditional name: (2,4,6-trichlorophenyl)methanol
• Synonyms: 2,4,6-Trichlorobenzyl alcohol; 2,4,6-Trichlorobenzyl alcohol; 2,4,6-三氯苯甲醇

Database IDs

• CAS Number: 217479-60-2
• MDL Number: MFCD03093891
• PubChem SID: 162036434; 24874551
• PubChem CID: 4582574

CALCULATED PROPERTIES

• Acid pKa: 14.399177
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0180302
• LogD (pH = 7.4): 3.01803
• Log P: 3.0180302
• Molar Refractivity: 47.2883 cm^3
• Polarizability: 18.533648 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: Cl3C6H2CH2OH

DETAILS

Sigma Aldrich - 526436

Packaging
5 g in glass bottle