4-(difluoro-λ4-sulfanylidene)-1,4λ5-morpholin-4-ylium; tetrafluoroboranuide

• ChemBase ID: 142547
• Molecular Formular: C4H8BF6NOS
• Molecular Mass: 242.9788392
• Monoisotopic Mass: 243.0323846
• SMILES: [B-](F)(F)(F)F.C1COCC[N+]1=S(F)F
• Canonical SMILES: F[B-](F)(F)F.FS(=[N+]1CCOCC1)F
• InChI: InChI=1S/C4H8F2NOS.BF4/c5-9(6)7-1-3-8-4-2-7;2-1(3,4)5/h1-4H2;/q+1;-1
• InChIKey: SOCYGFRGCVLCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoro-λ^4-sulfanylidene)-1,4λ^5-morpholin-4-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 4-(difluoro-λ^4-sulfanylidene)-1,4λ^5-morpholin-4-ylium tetrafluoroborate
• Synonyms: Difluoro(morpholino)sulfonium tetrafluoroborate; Difluoro-4-morpholinylsulfonium tetrafluoroborate; Morpho-DAST difluorosulfinium salt; Morpholinodifluorosulfinium tetrafluoroborate; XtalFluor-M®; Morpho-DAST 二氟锍鎓盐; N-(二氟-λ4-硫酮)氯吗啉鎓; 二氟(吗啉)四氟硼酸锍; 二氟-4-吗啉基四氟硼酸锍; 吗啉二氟锍鎓四氟硼酸盐

Database IDs

• CAS Number: 63517-33-9
• MDL Number: MFCD15144878
• PubChem SID: 162236775
• PubChem CID: 54772265

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.0125794
• LogD (pH = 7.4): -3.0125794
• Log P: -3.0125794
• Molar Refractivity: 31.7263 cm^3
• Polarizability: 12.411824 Å^3
• Polar Surface Area: 12.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-126 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3290
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 14-23/24/25-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 3290 6.1/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C4H8BF6NOS

DETAILS

Sigma Aldrich - 719447

Packaging
5, 25 g in poly bottle
Application
Convenient crystalline highly chemoselective deoxofluorination reagent with a broad substrate scopeDeoxofluorination reagent with a better safety profile1, that doesn′t generate corrosive HF2 which makes it suitable for use in standard borosilicate vessels, and does not react violently with water3Reactant for:
• Preparation of fluorodisaccharides4
Legal Information
XtalFluor-M is a registered trademark of OmegaChem, Inc.