(pentafluoro-λ6-sulfanyl)benzene

• ChemBase ID: 97761
• Molecular Formular: C6H5F5S
• Molecular Mass: 204.160916
• Monoisotopic Mass: 204.00321226
• SMILES: S(c1ccccc1)(F)(F)(F)(F)F
• Canonical SMILES: FS(c1ccccc1)(F)(F)(F)F
• InChI: InChI=1S/C6H5F5S/c7-12(8,9,10,11)6-4-2-1-3-5-6/h1-5H
• InChIKey: DMNYFEWFSFTYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentafluoro-λ^6-sulfanyl)benzene; (pentafluoro-$l^{6}-sulfanyl)benzene
• IUPAC Traditional name: phenylsulfur pentafluoride
• Synonyms: Pentafluoro(phenyl)sulfur; Phenylsulfur pentafluoride; (Pentafluorothio)benzene; Phenylsulphur pentafluoride; 五氟化(苯基)硫; 苯基硫五氟化物

Database IDs

• CAS Number: 2557-81-5
• MDL Number: MFCD09263740
• PubChem SID: 162084315
• PubChem CID: 9942464

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9292
• LogD (pH = 7.4): 3.9292
• Log P: 3.9292
• Molar Refractivity: 38.7366 cm^3
• Polarizability: 13.987146 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148°C
• Flash Point: 109.4 °F; 43 °C; 43.3°C
• Density: 1.496; 1.496 g/mL at 25 °C
• Refractive Index: n20/D 1.435

Safety Information

• Storage Warning: Flammable/Harmful/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335
• GHS Precautionary statements: 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 1993 3/PG 3

Product Information

• Empirical Formula (Hill Notation): C6H5F5S

DETAILS

Sigma Aldrich - 697613

Packaging
1 g in glass bottle