sodium trifluoroacetate

• ChemBase编号: 99108
• 分子式: C2F3NaO2
• 平均质量: 136.0051796
• 单一同位素质量: 135.97480818
• SMILES: FC(F)(F)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[Na+]
• InChI: InChI=1S/C2HF3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
• InChIKey: UYCAUPASBSROMS-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium trifluoroacetate
• IUPAC传统名: sodium trifluoroacetate; potassium trifluoroacetate
• 别名: 三氟乙酸 钠盐; 三氟乙酸钠; Sodium trifluoroacetate 97%; Trifluoroacetic acid sodium salt; Sodium trifluoroacetate; SODIUM TRIFLUOROACETATE

登记号

• CAS号: 2923-18-4
• EC号: 220-879-6
• MDL号: MFCD00013217
• Beilstein号: 3597949
• PubChem SID: 24847547; 24889541; 162085405; 24850740; 24889540
• PubChem CID: 517019

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

• 溶解度: H2O: soluble1 M at 20 °C, clear, colorless
• 熔点: 205-207 °C (dec.)(lit.); 205-207(dec.)°C; 207°C; ca 207°C dec.
• 闪点: >110°C
• 密度: 1.49 g/mL(lit.); 1.490
• 紫外吸收波长: λ: 260 nm Amax: ≤0.055; λ: 260 nm Amax: 0.05; λ: 270 nm Amax: 0.04; λ: 280 nm Amax: ≤0.035; λ: 280 nm Amax: 0.03; λ: 290 nm Amax: 0.02; λ: 500 nm Amax: 0.02

安全信息

• 保存注意事项: Hygroscopic; Irritant/Hygroscopic/Store under Argon
• RTECS编号: AK0250000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 28-36/37/38-50; 36/37/38; R:36/37/38
• 安全公开号: 26-28-36/37-45-61; 26-37; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H300-H315-H319-H335-H400; H315-H319-H335
• GHS警示性声明: P261-P264-P273-P301 + P310-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: ≥98.0% (NT); ≥99.0%; ≥99.0% (NT); ≥99.0% (T); 98%
• 级别: for HPLC; purum
• 适用性: corresponds for filter test; corresponds to standard for RP gradient test
• 杂质: insoluble matter, passes filter test
• 痕量阳离子: Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Li: ≤5 mg/kg; Mg: ≤20 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg
• 痕量阴离子: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• λ: 1 M in H2O; 10 % in H2O
• 产品线: BioUltra
• 线性分子式: CF3COONa

详细说明

MP Biomedicals - 05205622

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 132101

包装
25, 100 g in glass bottle

Sigma Aldrich - 91732

Other Notes
来自假单胞菌种的氟乙酸盐氟水解酶的竞争性抑制剂1

参考文献

• Carbene precursor, compare Sodium chlorodifluoroacetate, A15756.
• In the presence of CuI, converts aryl iodides to benzotrifluorides: Chem. Lett., 1719 (1981); J. Chem. Soc., Perkin 1, 921 (1988).