1-ethoxy-2,2,2-trifluoroethan-1-ol

• ChemBase编号: 99465
• 分子式: C4H7F3O2
• 平均质量: 144.0923896
• 单一同位素质量: 144.03981412
• SMILES: OC(C(F)(F)F)OCC
• Canonical SMILES: CCOC(C(F)(F)F)O
• InChI: InChI=1S/C4H7F3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3
• InChIKey: KLXJPQNHFFMLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethoxy-2,2,2-trifluoroethan-1-ol
• IUPAC传统名: 1-ethoxy-2,2,2-trifluoroethanol
• 别名: 三氟乙醛乙基半缩醛, tech.; 1-乙氧基-2,2,2-三氟乙醇; 三氟乙醛缩半乙醇; 1-Ethoxy-2,2,2-trifluoroethan-1-ol; 2-Ethoxy-2-hydroxy-1,1,1-trifluoroethane; Trifluoroacetaldehyde ethyl hemiacetal, tech; TRIFLUOROACETALDEHYDE ETHYL HEMIACETAL; 1-Ethoxy-2,2,2-trifluoroethanol; Trifluoroacetaldehyde ethyl hemiacetal

登记号

• CAS号: 433-27-2
• EC号: 207-087-6
• MDL号: MFCD00000441
• Beilstein号: 906797
• PubChem SID: 24900358; 162085730; 24864314
• PubChem CID: 9897

理论计算性质

• Acid pKa: 8.608097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0718915
• LogD (pH = 7.4): 1.0461606
• Log P: 1.0722297
• 摩尔折射率: 24.2411 cm^3
• 极化性: 9.228036 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 104-105 °C/745 mmHg(lit.); 104-105°C/745mm; 104-106°C
• 闪点: 102.2 °F; 36 °C; 39 °C; 39°C; 39°C(102°F); 97 °F
• 密度: 1.221; 1.221 g/mL at 25 °C(lit.); 1.230
• 折射率: 1.3420; 1.3430; n20/D 1.342(lit.)

安全信息

• 保存注意事项: Flammable/Harmful/Irritant/Moisture Sensitive/Keep Cold/Store under Argon
• RTECS编号: KK9000000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1989; UN1989
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-22; 10-22-36/38
• 安全公开号: 16; 16-36/37/39-45; 23-26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H302-H319; H301-H315-H319-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: 90%; tech. 80%
• 级别: technical grade
• 杂质: <10% ethanol; ≤12% water
• 线性分子式: CF3CH(OH)OCH2CH3

详细说明

MP Biomedicals - 05219368

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC7120

Tetrahedron Letts., 33, 1351 (1992): with nucleophilic organosilanes in the presence of a Lewis acid, reacts toproduce a series of alpha-trifluoromethylated alcohols

Sigma Aldrich - 390070

Application
气态不稳定三氟乙醛的替代品，用于制备抗真菌剂、抗肿瘤剂和化学治疗剂 α-三氟甲醇。1,2,3

Sigma Aldrich - T62006

包装
5, 25 g in glass bottle
Application
气态不稳定三氟乙醛的替代品，用于制备抗真菌剂、抗肿瘤剂和化学治疗剂 α-三氟甲醇。1,2,3

参考文献

• For a review applications in the synthesis of trifluoromethylated compounds, see: Current Org. Chem., 8, 1659 (2004).
• Reacts with nucleophilic organosilanes, e.g. allyltrimethylsilane, TMS cyanide or silyl enol ethers, in the presence of a Lewis acid (ZnI₂ or AlCl₃) to give a series of ɑ-trifluoromethylated alcohols in high yield: Tetrahedron Lett., 33, 1351 (1992).
• The synthesis of ɑ-trifluoromethylated alcohols has also been accomplished by In-mediated reaction with allylic bromides in water: Chem. Commun., 1929 (1996).