3,3,4,4,5,5,6,6,6-nonafluorohexane-1-thiol

• ChemBase ID: 140573
• Molecular Formular: C6H5F9S
• Molecular Mass: 280.1545288
• Monoisotopic Mass: 279.99682514
• SMILES: C(CS)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: SCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F9S/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2
• InChIKey: GQJXVHYUQPXZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-thiol
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-thiol
• Synonyms: 3,3,4,4,5,5,6,6,6-Nonafluoro-1-hexyl mercaptan; 1H,1H,2H,2H-Perfluoro-1-hexanethiol; 3,3,4,4,5,5,6,6,6-Nonafluoro-1-hexanethiol; 1H,1H,2H,2H-全氟己硫醇; 3,3,4,4,5,5,6,6,6-九氟-1-己硫醇

Database IDs

• CAS Number: 34451-25-7
• MDL Number: MFCD04038393
• PubChem SID: 162234816; 24850108
• PubChem CID: 109607

CALCULATED PROPERTIES

• Acid pKa: 10.145332
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.0601106
• LogD (pH = 7.4): 4.0593963
• Log P: 4.0601196
• Molar Refractivity: 38.1958 cm^3
• Polarizability: 14.388744 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C6H5F9S

DETAILS

Sigma Aldrich - 16494

Packaging
250 mg in poly bottle