4-[(trifluoromethyl)sulfanyl]phenol

• ChemBase ID: 9335
• Molecular Formular: C7H5F3OS
• Molecular Mass: 194.1742096
• Monoisotopic Mass: 194.00132044
• SMILES: c1c(ccc(c1)O)SC(F)(F)F
• Canonical SMILES: FC(Sc1ccc(cc1)O)(F)F
• InChI: InChI=1S/C7H5F3OS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
• InChIKey: YYCPTWHVKSATQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(trifluoromethyl)sulfanyl]phenol
• IUPAC Traditional name: 4-[(trifluoromethyl)sulfanyl]phenol
• Synonyms: 4-(Trifluoromethylthio)phenol; 4-[(Trifluoromethyl)sulphanyl]phenol; 4-(Trifluoromethylthio)phenol 97%; 4-(Trifluoromethylthio)phenol; 4-Trifluoromethylmercaptophenol; 4-[(trifluoromethyl)thio]phenol; 4-((Trifluoromethyl)thio)phenol; 4-(三氟甲硫基)苯酚

Database IDs

• CAS Number: 461-84-7
• MDL Number: MFCD00036035
• PubChem SID: 160972642; 24870635
• PubChem CID: 3815158

CALCULATED PROPERTIES

• Acid pKa: 8.943838
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6382515
• LogD (pH = 7.4): 3.6262445
• Log P: 3.6384068
• Molar Refractivity: 41.0244 cm^3
• Polarizability: 15.241031 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-57°C; 57-60 °C(lit.); 57-60°C; 57-60°C
• Boiling Point: 77-78 °C/7 mmHg(lit.); 77-78°C; 77-78°C/7mm; 77-78°C/7mm

Safety Information

• Storage Warning: Irritant; IRRITANT, STENCH
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3SC6H4OH

DETAILS

Sigma Aldrich - 470082

Packaging
1, 5 g in glass bottle