4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]phenol

• ChemBase ID: 142318
• Molecular Formular: C16H9F17OS
• Molecular Mass: 572.2799144
• Monoisotopic Mass: 572.01026565
• SMILES: c1cc(ccc1O)SCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCSc1ccc(cc1)O)F
• InChI: InChI=1S/C16H9F17OS/c17-9(18,5-6-35-8-3-1-7(34)2-4-8)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4,34H,5-6H2
• InChIKey: HNEIKMUHLLYTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]phenol
• IUPAC Traditional name: 4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]phenol
• Synonyms: FluoMar™; 4-(1H,1H,2H,2H-Perfluordecylthio)-phenol; 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylthio)phenol; 4-(1H,1H,2H,2H-全氟癸基硫代)-苯酚; 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-十七氟癸基硫代)苯酚

Database IDs

• CAS Number: 142623-70-9
• MDL Number: MFCD04973832
• PubChem SID: 162236548; 24865556
• PubChem CID: 11398975

CALCULATED PROPERTIES

• Acid pKa: 9.402213
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.323964
• LogD (pH = 7.4): 8.319744
• Log P: 8.3240185
• Molar Refractivity: 83.4249 cm^3
• Polarizability: 31.209377 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 90-95 °C

Safety Information

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

Product Information

• Purity: ≥97%
• Empirical Formula (Hill Notation): C16H9F17OS

DETAILS

Sigma Aldrich - 40829

Packaging
1, 5 g in poly bottle
Legal Information
Product of Fluorous Technologies, Inc.
FluoMar is a trademark of Fluorous Technologies, Inc.