(difluoro-λ4-sulfanylidene)diethylazanium; tetrafluoroboranuide

• ChemBase ID: 143011
• Molecular Formular: C4H10BF6NS
• Molecular Mass: 228.9953192
• Monoisotopic Mass: 229.05312005
• SMILES: [B-](F)(F)(F)F.CC[N+](=S(F)F)CC
• Canonical SMILES: F[B-](F)(F)F.CC[N+](=S(F)F)CC
• InChI: InChI=1S/C4H10F2NS.BF4/c1-3-7(4-2)8(5)6;2-1(3,4)5/h3-4H2,1-2H3;/q+1;-1
• InChIKey: YLNKFQWRRIXZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (difluoro-λ^4-sulfanylidene)diethylazanium; tetrafluoroboranuide
• IUPAC Traditional name: (difluoro-λ^4-sulfanylidene)diethylazanium tetrafluoroborate
• Synonyms: (Diethylamino)difluorosulfonium tetrafluoroborate; N,N-Diethyl-S,S-difluorosulfiliminium tetrafluoroborate; N,N-Diethylamino-S,S-difluorosulfinium tetrafluoroborate; N-(Difluoro-λ4-sulfanylidene)-N-ethyl-ethanaminium tetrafluoroborate; DAST difluorosulfinium salt; XtalFluor-E®; (二乙氨基)二氟锍鎓四氟硼酸盐; N,N-二乙基-S,S-二氟烃基硫亚胺四氟硼酸盐; N,N-二乙氨基-S,S-二氟锍鎓四氟硼酸盐; N-(二氟-λ4-硫酮)-N-乙基-乙铵四氟硼酸盐; DAST 二氟锍鎓盐

Database IDs

• CAS Number: 63517-29-3
• MDL Number: MFCD15144877
• PubChem SID: 162237236
• PubChem CID: 44517918

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.0204198
• LogD (pH = 7.4): -2.0204198
• Log P: -2.0204198
• Molar Refractivity: 32.149 cm^3
• Polarizability: 12.308618 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• 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 2923 8/PG 3
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C4H10BF6NS

DETAILS

Sigma Aldrich - 719439

Packaging
1 kg in poly bottle
5, 25, 250 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-E is a registered trademark of OmegaChem, Inc.