{4-[(trifluoromethyl)sulfanyl]phenyl}methanol

• ChemBase ID: 93178
• Molecular Formular: C8H7F3OS
• Molecular Mass: 208.2007896
• Monoisotopic Mass: 208.0169705
• SMILES: OCc1ccc(cc1)SC(F)(F)F
• Canonical SMILES: OCc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H7F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
• InChIKey: KCWQNXIWNNTUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(trifluoromethyl)sulfanyl]phenyl}methanol
• IUPAC Traditional name: {4-[(trifluoromethyl)sulfanyl]phenyl}methanol
• Synonyms: 4-(Trifluoromethylthio)benzyl alcohol 97%; 4-(Trifluoromethylthio)benzyl alcohol; 4-[(Trifluoromethyl)thio]benzenemethanol; 4-(Trifluoromethylthio)benzyl Alcohol; 4-三氟甲硫基苯甲醇; 4-(三氟甲硫基)苄醇

Database IDs

• CAS Number: 56456-52-1
• EC Number: 000-000-0
• MDL Number: MFCD00236342
• Beilstein Number: 8616292
• PubChem SID: 162079863; 24879474
• PubChem CID: 2777870

CALCULATED PROPERTIES

• Acid pKa: 14.923902
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1746223
• LogD (pH = 7.4): 3.1746223
• Log P: 3.1746223
• Molar Refractivity: 45.8594 cm^3
• Polarizability: 17.042746 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid
• Melting Point: 49-54 °C(lit.); 49-54°C; 49-54°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CF3SC6H4CH2OH

DETAILS

Toronto Research Chemicals - T791840

Used for preparation of substituted heteroaryl- and phenylsulfamoyl compounds as peroxisome proliferator activator receptor (PPAR) agonists.

REFERENCES

• Yao, Z., et al.: Bioorg. Med. Chem., 6, 1799 (1998)
• Fischer, E., et al.: Science, 253, 401 (1998)
• Andersen, H., et al.: J. Biol. Chem., 275, 7101 (1998)