2,3,5,6-tetrafluorobenzene-1-thiol

• ChemBase ID: 8065
• Molecular Formular: C6H2F4S
• Molecular Mass: 182.1386928
• Monoisotopic Mass: 181.98133394
• SMILES: c1(c(c(cc(c1F)F)F)F)S
• Canonical SMILES: Fc1cc(F)c(c(c1F)S)F
• InChI: InChI=1S/C6H2F4S/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
• InChIKey: IGOGJHYWSOZGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluorobenzene-1-thiol
• IUPAC Traditional name: 2,3,5,6-tetrafluorobenzenethiol
• Synonyms: 2,3,5,6-Tetrafluorothiophenol; 2,3,5,6-Tetrafluorobenzenethiol; 2,3,5,6-Tetrafluorothiophenol 98%; 2,3,5,6-Tetrafluorothiophenol; 2,3,5,6-Tetrafluorobenzenethiol; 2,3,5,6-Tetrafluorothiophenol; 2,3,5,6-四氟硫代苯酚; 2,3,5,6-四氟苯硫酚

Database IDs

• CAS Number: 769-40-4
• EC Number: 212-210-1
• MDL Number: MFCD00004829
• PubChem SID: 24846517; 160971372
• PubChem CID: 69859

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 3.61931
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.3360604
• LogD (pH = 7.4): 1.2128646
• Log P: 2.6372607
• Molar Refractivity: 34.9334 cm^3
• Polarizability: 12.564676 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Boiling Point: 152-153 °C(lit.); 152-153°C; 152-153°C
• Flash Point: 118.4 °F; 48 °C; 48°C; 48°C(119°F)
• Density: 1.53
• Refractive Index: 1.4865; 1.4870; n20/D 1.4865(lit.)

Safety Information

• Storage Warning: IRRITANT, STENCH; Irritant/Stench
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 3336; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-36/37/38; 10-36/37/38
• Safety Statements: 16-26-36/37/39; 23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H331-H302-H312-H315-H319-H335-H226
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P304+P340-P310; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3336 3/PG 3

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: HC6F4SH

DETAILS

Sigma Aldrich - 100188

Packaging
5 g in glass bottle