4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]phenol

• ChemBase ID: 142317
• Molecular Formular: C14H9F13OS
• Molecular Mass: 472.2649016
• Monoisotopic Mass: 472.01665277
• SMILES: c1cc(ccc1O)SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCSc1ccc(cc1)O)F
• InChI: InChI=1S/C14H9F13OS/c15-9(16,5-6-29-8-3-1-7(28)2-4-8)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4,28H,5-6H2
• InChIKey: CFPZGZWDWLUKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]phenol
• IUPAC Traditional name: 4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]phenol
• Synonyms: FluoMar™; 4-(1H,1H,2H,2H-Perfluorooctylthio)phenol; 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctylthio)phenol; 4-(1H,1H,2H,2H-全氟辛硫基)苯酚; 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛硫基)苯酚

Database IDs

• CAS Number: 892155-19-0
• MDL Number: MFCD04973818
• PubChem SID: 162236547; 24867482
• PubChem CID: 16212868

CALCULATED PROPERTIES

• Acid pKa: 9.402213
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.9226785
• LogD (pH = 7.4): 6.9184585
• Log P: 6.922733
• Molar Refractivity: 74.0889 cm^3
• Polarizability: 27.5174 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

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
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97%
• Empirical Formula (Hill Notation): C14H9F13OS

DETAILS

Sigma Aldrich - 43893

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.