2,2-difluoro-2-(fluorosulfonyl)acetic acid

• ChemBase编号: 9751
• 分子式: C2HF3O4S
• 平均质量: 178.0871496
• 单一同位素质量: 177.95476417
• SMILES: FS(=O)(=O)C(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(S(=O)(=O)F)(F)F
• InChI: InChI=1S/C2HF3O4S/c3-2(4,1(6)7)10(5,8)9/h(H,6,7)
• InChIKey: VYDQUABHDFWIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-2-(fluorosulfonyl)acetic acid
• IUPAC传统名: difluoro(fluorosulfonyl)acetic acid
• 别名: 2,2-二氟-2-(氟磺酰基)乙酸; 2-(Fluorosulfonyl)difluoroacetic acid; 2-(Fluorosulphonyl)difluoroacetic acid; (Fluorosulfonyl)difluoroacetic acid; 2,2-Difluoro-2-(fluorosulfonyl)acetic acid; 2,2-difluoro-2-(fluorosulfonyl)acetic acid

登记号

• CAS号: 1717-59-5
• MDL号: MFCD01320807
• PubChem SID: 160973058; 24877815
• PubChem CID: 2737516

理论计算性质

• Acid pKa: 1.0759743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.946331
• LogD (pH = 7.4): -2.9977272
• Log P: 0.5310442
• 摩尔折射率: 22.6923 cm^3
• 极化性: 9.549669 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 153 °C(lit.); 153°C; 88-90°C/45mm
• 闪点: 110 °C; 230 °F
• 密度: 1.72; 1.723; 1.723 g/mL at 25 °C(lit.)
• 折射率: 1.36; n20/D 1.36(lit.)
• 疏水性(logP): 1.529

安全信息

• 保存注意事项: CORROSIVE; Corrosive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 1760
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 27/28-35
• 安全公开号: 28-36/37/39-45
• TSCA收录: false
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H310-H314
• GHS警示性声明: P264-P280-P302 + P350-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1760 8/PG 2

产品相关信息

• 纯度: 95%; 95+%; 97%
• 线性分子式: FSO2CF2CO2H

详细说明

Apollo Scientific Ltd - PC9975

Methyl and trimethylsilyl esters also available. Please ask

Sigma Aldrich - 531413

包装
25 g in glass bottle
Application
Used in the preparation of silyl fluorosulfonyldifluoroacetate as new highly efficient difluorocarbene reagent for cyclopropanation of alkenes1,2Regio- and stereoselective free radical fluoroalkylation of terminal alkenes and alkynes with iododifluoromethanesulfonamides3