pentafluorobenzene-1-thiol

• ChemBase ID: 98574
• Molecular Formular: C6HF5S
• Molecular Mass: 200.129156
• Monoisotopic Mass: 199.97191213
• SMILES: Fc1c(c(c(c(c1F)F)F)F)S
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)S)F
• InChI: InChI=1S/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
• InChIKey: UVAMFBJPMUMURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorobenzene-1-thiol
• IUPAC Traditional name: pentafluorothiophenol
• Synonyms: PENTAFLUOROPHENYL MERCAPTAN; Pentafluorothiophenol; Pentafluorobenzenethiol; Perfluorothiophenol 97%; PENTAFLUOROPHENYL MERCAPTAN; PENTAFLUOROTHIOPHENOL; 2,3,4,5,6-Pentafluorothiophenol; Pentafluorothiophenol; 五氟噻吩

Database IDs

• CAS Number: 771-62-0
• EC Number: 212-236-3
• MDL Number: MFCD00004828
• Beilstein Number: 1876292
• PubChem SID: 24898686; 162084978
• PubChem CID: 13042

CALCULATED PROPERTIES

• Acid pKa: 3.427172
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.4384277
• LogD (pH = 7.4): 1.3549082
• Log P: 2.7799628
• Molar Refractivity: 35.1498 cm^3
• Polarizability: 12.537912 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -24 °C(lit.); -24°C; -24°C
• Boiling Point: 143 °C(lit.); 143°C; 143°C
• Flash Point: 123.8 °F; 51°C; 51°C(123°F)
• Density: 1.46 g/ml; 1.501; 1.501 g/mL at 25 °C(lit.); 1.572
• Refractive Index: 1.465; 1.4650; n20/D 1.4645(lit.)

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Toxic/Flammable/Harmful/Stench/Keep Cold
• RTECS: DC1940000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 10-20/21/22-34; 10-20/22-34
• Safety Statements: 16-26-36-36/37/39-45; 23-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302 + H312-H314-H331; H301-H332-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2920 8/PG 2

Product Information

• Purity: >96%; 97%
• Linear Formula: C6F5SH

DETAILS

MP Biomedicals - 02156099

(Pentafluorobenzenethiol)
Purity: >96%
1 ml = approx. 1.46 g

MP Biomedicals - 05221383

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P5654

Packaging
5, 25 g in glass bottle