3-(pentafluoro-λ6-sulfanyl)furan

• ChemBase ID: 141141
• Molecular Formular: C4H3F5OS
• Molecular Mass: 194.123036
• Monoisotopic Mass: 193.98247682
• SMILES: c1cocc1S(F)(F)(F)(F)F
• Canonical SMILES: FS(c1cocc1)(F)(F)(F)F
• InChI: InChI=1S/C4H3F5OS/c5-11(6,7,8,9)4-1-2-10-3-4/h1-3H
• InChIKey: MDJSCQSIEMJGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluoro-λ^6-sulfanyl)furan
• IUPAC Traditional name: 3-(pentafluoro-λ^6-sulfanyl)furan
• Synonyms: Pentafluoro-3-furanylsulfur; (3-Furanyl)sulfur pentafluoride; 五氟-3-呋喃基硫; (3-呋喃基)五氟化硫

Database IDs

• CAS Number: 917567-74-9
• MDL Number: MFCD11045454
• PubChem SID: 162235376
• PubChem CID: 57355813

CALCULATED PROPERTIES

• Acid pKa: 18.086031
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1134
• LogD (pH = 7.4): 3.1134
• Log P: 3.1134
• Molar Refractivity: 31.25 cm^3
• Polarizability: 11.327087 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-103 °C/760 mmHg
• Flash Point: 12 °C; 53.6 °F
• Density: 1.571 g/mL at 25 °C
• Refractive Index: n20/D 1.373

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-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 2

Product Information

• Empirical Formula (Hill Notation): C4H3F5OS

DETAILS

Sigma Aldrich - 697672

Packaging
1 g in poly bottle