(Diethylamino)(difluoro)sulfanium tetrafluoroborate

HCID 44517918

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Grundinformationen

CAS: 63517-29-3
Standard-SMILES: CCN(CC)[S+](F)F.F[B-](F)(F)F
InChIKey: YLNKFQWRRIXZPJ-UHFFFAOYSA-N
Summenformel: C4H10BF6NS
Durchschnittliche Molmasse: 228,998 g/mol
Monoisotopische Masse: 229,05312004

Namen und Bezeichner

Bevorzugter Name: (Diethylamino)(difluoro)sulfanium tetrafluoroborate
IUPAC: (Diethylamino)(difluoro)sulfanium tetrafluoridoborate(1-)
Englischer Name: XtalFluor-E
Summenformel: C4H10BF6NS
Molmasse: 228.9953192

Namen und Synonyme

DiethylaMinodifluorosulfiniuM tetrafluoroborate(Diethylamino)difluorosulfonium tetrafluoroboratetetrafluoroboranuide1-fluoro-2,4,6-trimethylpyridin-1-iumtriethylphosphaniumDAST difluorosulfinium salt3,5-dichloro-1-fluoropyridin-1-iumdiethylamino(difluoro)sulfanium,tetrafluoroborateN,N-Diethylamino-S,S-difluorosulfinium tetrafluoroborateXtalfiuor-E

Datenbank-Bezeichner

CAS: 63517-29-3
PubChem CID: 44517918
DTXSID: DTXSID50659249
EC Number: 687-130-7

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 4,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 75

Physikochemische Eigenschaften

Schmelzpunkt: 84 · 84-87℃
storage temp.: -20 °C · -20°C
Aggregatzustand: solid
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
SMILES: S(F)(F)=[N+](CC)CC.[B-](F)(F)(F)F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)；Acute Tox. 3 (100%)；Skin Corr. 1B (100%)；Acute Tox. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2923 8/PG 3
risk_code: 23/24/25-34
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: 8, 6.1
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen · 2 Einträge

VerwendenXtalFluor-E can be used as convenient crystalline highly chemoselective deoxofluorination reagent with a broad substrate scopeDeoxofluorination reagent with a better safety profile.

VerwendenXtalFluor-E [(F2SNEt2)BF4] is an efficient coupling reagent for amidation of carboxylic acids with amines under mild conditions (THF, 0°C to room temperature) and easy workup (Na2CO3, H2O). XtalFluor-E was further applied in peptide synthesis, producing dipeptides with excellent diastereomeric excess. The study concludes that XtalFluor-E is a versatile and mild reagent for amide bond formation, offering high efficiency and substrate compatibility without compromising optical integrity.[3]