(Diethylamino)(difluoro)sulfanium tetrafluoroborate

HCID 44517918

노트 반응

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기본 정보

CAS: 63517-29-3
표준 SMILES: CCN(CC)[S+](F)F.F[B-](F)(F)F
InChIKey: YLNKFQWRRIXZPJ-UHFFFAOYSA-N
분자식: C4H10BF6NS
평균 분자량: 228.998 g/mol
단동위원소 질량: 229.05312004

이름 및 식별자

우선 이름: (Diethylamino)(difluoro)sulfanium tetrafluoroborate
IUPAC: (Diethylamino)(difluoro)sulfanium tetrafluoridoborate(1-)
영어명: XtalFluor-E
분자식: C4H10BF6NS
분자량: 228.9953192

이름 및 동의어

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

데이터베이스 식별자

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

물성

구조 계산 물성

극성 표면적: 4.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 8
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 75

물리화학적 성질

녹는점: 84 · 84-87℃
저장 조건: -20 °C · -20°C
물리적 상태: 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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

안전 데이터

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

화학 및 산업

응용 분야 · 2건

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

용도XtalFluor-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]