3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiol

• ChemBase ID: 96901
• Molecular Formular: C8H5F13S
• Molecular Mass: 380.1695416
• Monoisotopic Mass: 379.99043802
• SMILES: SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H5F13S/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2
• InChIKey: GTPHVVCYEWPQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiol
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiol
• Synonyms: 1H,1H,2H,2H-Perfluorooctanethiol 97+%; 1H,1H,2H,2H-Perfluoro-1-octanethiol; 1H,1H,2H,2H-Perfluorooctyl mercaptan; 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanethiol; 1H,1H,2H,2H-全氟-1-辛硫醇; 1H,1H,2H,2H-全氟辛基硫醇; 3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟-1-辛硫醇

Database IDs

• CAS Number: 34451-26-8
• MDL Number: MFCD00792427
• PubChem SID: 24889420; 162083545
• PubChem CID: 2776277

CALCULATED PROPERTIES

• Acid pKa: 10.145332
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.461396
• LogD (pH = 7.4): 5.4606814
• Log P: 5.4614053
• Molar Refractivity: 47.5318 cm^3
• Polarizability: 18.167595 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 58°C/14mm
• Density: 1.62

Safety Information

• Storage Warning: Irritant
• 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-H319-H335
• GHS Precautionary statements: P261-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: ≥96.5% (GC); 97%
• Linear Formula: CF3(CF2)5CH2CH2SH

DETAILS

Sigma Aldrich - 90885

Packaging
1, 5 g in glass bottle