4-[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)sulfanyl]phenol

• ChemBase ID: 142316
• Molecular Formular: C12H9F9OS
• Molecular Mass: 372.2498888
• Monoisotopic Mass: 372.02303989
• SMILES: c1cc(ccc1O)SCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(CCSc1ccc(cc1)O)F
• InChI: InChI=1S/C12H9F9OS/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-6-23-8-3-1-7(22)2-4-8/h1-4,22H,5-6H2
• InChIKey: APYSALHUWCFHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)sulfanyl]phenol
• IUPAC Traditional name: 4-[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)sulfanyl]phenol
• Synonyms: FluoMar™; 4-(1H,1H,2H,2H-Perfluorohexylthio)phenol; 4-(3,3,4,4,5,5,6,6,6-Nonafluorohexylthio)phenol; 4-(1H,1H,2H,2H-全氟己基硫代)苯酚; 4-(3,3,4,4,5,5,6,6,6-九氟己基硫代)苯酚

Database IDs

• CAS Number: 892155-14-5
• MDL Number: MFCD04973811
• PubChem SID: 24867456; 162236546
• PubChem CID: 16212865

CALCULATED PROPERTIES

• Acid pKa: 9.402213
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.5213933
• LogD (pH = 7.4): 5.5171733
• Log P: 5.521447
• Molar Refractivity: 64.7529 cm^3
• Polarizability: 23.899956 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 43-49 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90%
• Empirical Formula (Hill Notation): C12H9F9OS

DETAILS

Sigma Aldrich - 43849

Packaging
1 g in poly bottle
Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.
FluoMar is a trademark of Fluorous Technologies, Inc.