[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methanol

• ChemBase ID: 294974
• Molecular Formular: C7H6F6OS
• Molecular Mass: 252.1773592
• Monoisotopic Mass: 252.00435513
• SMILES: S(c1ccc(c(c1)F)CO)(F)(F)(F)(F)F
• Canonical SMILES: OCc1ccc(cc1F)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H6F6OS/c8-7-3-6(2-1-5(7)4-14)15(9,10,11,12)13/h1-3,14H,4H2
• InChIKey: KOIOTESUJQFJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-4-(pentafluoro-λ^6-sulfanyl)phenyl]methanol
• IUPAC Traditional name: [2-fluoro-4-(pentafluoro-λ^6-sulfanyl)phenyl]methanol
• Synonyms: 2-Fluoro-4-(pentafluorosulfur)benzyl alcohol; 2-Fluoro-4-(pentafluorothio)benzyl alcohol

Database IDs

• MDL Number: MFCD16652506
• PubChem SID: 180680505
• PubChem CID: 66523501

CALCULATED PROPERTIES

• Acid pKa: 14.0950575
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2334
• LogD (pH = 7.4): 3.2333999
• Log P: 3.2334
• Molar Refractivity: 45.7689 cm^3
• Polarizability: 16.460018 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%