caesium(1+) ion trifluoroacetate

• ChemBase编号: 137950
• 分子式: C2CsF3O2
• 平均质量: 245.9208596
• 单一同位素质量: 245.8904899
• SMILES: C(=O)(C(F)(F)F)[O-].[Cs+]
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[Cs+]
• InChI: InChI=1S/C2HF3O2.Cs/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
• InChIKey: RJYSYRSELCQCSO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: caesium(1+) ion trifluoroacetate
• IUPAC传统名: caesium(1+) ion trifluoroacetate
• 别名: Cesium trifluoroacetate 溶液; 三氟乙酸 铯盐; 三氟乙酸铯; Cesium trifluoroacetate solution; CsTFA; Trifluoroacetic acid cesium salt; Cesium trifluoroacetate

登记号

• CAS号: 21907-50-6
• MDL号: MFCD00051304
• Beilstein号: 4161420
• PubChem SID: 162232210
• PubChem CID: 23689558

理论计算性质

• Acid pKa: 0.9503416
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• 摩尔折射率: 24.491 cm^3
• 极化性: 5.106112 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

• 外观: Crystalline
• 熔点: 114-116 °C(lit.); 115°C
• 密度: 2.00 g/mL at 20 °C
• 紫外吸收波长: λ: 260 nm Amax: ≤0.3; λ: 280 nm Amax: ≤0.07
• pH值: 5.0-6.0 ( in neat)

安全信息

• 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; 26-37
• TSCA收录: 否
• 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; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥99.99%
• 浓度: ~6 M in H2O
• 杂质: insoluble matter, passes filter test
• 痕量阳离子: Al: ≤1 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤1 mg/kg; Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤1 mg/kg; Fe: <1 mg/kg; K: ≤200 mg/kg; Li: ≤1 mg/kg; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Mo: ≤1 mg/kg; Na: ≤50 mg/kg; Ni: ≤1 mg/kg; Pb: ≤1 mg/kg; Sr: ≤1 mg/kg; Tl: ≤1 mg/kg; Zn: ≤1 mg/kg
• 痕量阴离子: chloride (Cl-): ≤20 mg/kg; sulfate (SO42-): ≤10 mg/kg
• λ: neat
• 线性分子式: CF3COOCs
• Empirical Formula (Hill Notation): C2CsF3O2