3-(pentafluoro-λ6-sulfanyl)prop-2-en-1-ol

• ChemBase ID: 135674
• Molecular Formular: C3H5F5OS
• Molecular Mass: 184.128216
• Monoisotopic Mass: 183.99812688
• SMILES: C(/C=C/S(F)(F)(F)(F)F)O
• Canonical SMILES: OC/C=C/S(F)(F)(F)(F)F
• InChI: InChI=1S/C3H5F5OS/c4-10(5,6,7,8)3-1-2-9/h1,3,9H,2H2
• InChIKey: MGHHQQCFLJIKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluoro-λ^6-sulfanyl)prop-2-en-1-ol
• IUPAC Traditional name: 3-(pentafluoro-λ^6-sulfanyl)prop-2-en-1-ol
• Synonyms: Pentafluoro(3-hydroxy-1-propenyl)sulfur; (3-Hydroxy-1-propenyl)sulfur pentafluoride; 五氟化(3-羟基-1-丙烯基)硫; (3-羟基-1-丙烯基)五氟化硫

Database IDs

• CAS Number: 155990-90-2
• MDL Number: MFCD03789539
• PubChem SID: 162229947
• PubChem CID: 57552768

CALCULATED PROPERTIES

• Acid pKa: 15.538341
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9068
• LogD (pH = 7.4): 1.9068
• Log P: 1.9068
• Molar Refractivity: 30.1928 cm^3
• Polarizability: 10.782955 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 185 °F; 85 °C
• Density: 1.692 g/mL at 25 °C
• Refractive Index: n20/D 1.381

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3382
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3382 6.1/PG 1

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C3H5F5OS

DETAILS

Sigma Aldrich - 697648

Packaging
1 g in glass bottle