sodium 2-chloro-2,2-difluoroacetate

• ChemBase编号: 8576
• 分子式: C2ClF2NaO2
• 平均质量: 152.4597764
• 单一同位素质量: 151.94525764
• SMILES: O=C([O-])C(F)(Cl)F.[Na+]
• Canonical SMILES: [O-]C(=O)C(Cl)(F)F.[Na+]
• InChI: InChI=1S/C2HClF2O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
• InChIKey: MRTAVLDNYYEJHK-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-chloro-2,2-difluoroacetate
• IUPAC传统名: sodium 2-chloro-2,2-difluoroacetate
• 别名: 一氯二氟乙酸 钠盐; 二氟氯乙酸钠; 一氯二氟乙酸钠; 2-Chloro-2,2-difluoro-acetic Acid Sodium Salt; Sodium Chlorodifluoroacetate; Sodium Difluorochloroacetate; Chlorodifluoro-acetic Acid Sodium Salt; sodium 2-chloro-2,2-difluoroacetate; Chlorodifluoroacetic acid sodium salt; Sodium chlorodifluoroacetate; Sodium chlorodifluoroacetate; Sodium chlorodifluoroacetate 97%

登记号

• CAS号: 1895-39-2
• EC号: 217-586-0
• MDL号: MFCD00064771
• Beilstein号: 4162363
• PubChem SID: 24863277; 160971883
• PubChem CID: 2734985

理论计算性质

• Acid pKa: 1.1694092
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.3500798
• LogD (pH = 7.4): -2.412935
• Log P: 1.1156695
• 摩尔折射率: 29.3258 cm^3
• 极化性: 6.9595575 Å^3
• 极化表面积: 40.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Pale Yellow Solid
• 熔点: >300°C; 195-198(dec)°C; 196-198 °C(lit.); 196-198°C; ca 195°C dec.
• 疏水性(logP): -3.195

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT, HYGROSCOPIC; Irritant/Hygroscopic/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37; 26-37/39
• TSCA收录: true; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 96%; 97%
• 线性分子式: ClCF2CO2Na

详细说明

Sigma Aldrich - 374067

包装
5, 25 g in glass bottle

参考文献

• In the presence of triphenyl- or tributylphosphine, the carbene is intercepted to give the difluoromethylenephosphorane, which can be used to convert aldehydes and ketones to 1,1-difluoroalkenes: Tetrahedron Lett., 1461 (1964); J. Org. Chem., 30, 1027, 2543 (1965); Org. Synth. Coll., 5, 390, 949 (1973):
  
• Thermolysis in refluxing diglyme generates difluorocarbene: Proc. Chem. Soc., 81 (1960); Tetrahedron, 25, 1219 (1969); Tetrahedron Lett., 1319 (1973). In triglyme at 165^o, gave better results in comparison with most other difluorocarbene precursors in cyclopropanation of an enol ether: Tetrahedron, 46, 5213 (1990).