2,2,2-trifluoro-1-methoxyethan-1-ol

• ChemBase编号: 7746
• 分子式: C3H5F3O2
• 平均质量: 130.0658096
• 单一同位素质量: 130.02416406
• SMILES: FC(F)(F)C(O)OC
• Canonical SMILES: COC(C(F)(F)F)O
• InChI: InChI=1S/C3H5F3O2/c1-8-2(7)3(4,5)6/h2,7H,1H3
• InChIKey: GWTBCUWZAVMAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-methoxyethan-1-ol
• IUPAC传统名: 2,2,2-trifluoro-1-methoxyethanol
• 别名: 三氟乙醛缩甲基半醇; Trifluoroacetaldehyde methyl hemiacetal; TRIFLUOROACETALDEHYDE HEMI METHYL ACETAL; 1-Methoxy-2,2,2-trifluoroethan-1-ol; 2-Hydroxy-2-methoxy-1,1,1-trifluoroethane; Trifluoroacetaldehyde methyl hemiacetal, tech; Trifluoroacetaldehyde methyl hemiacetal, tech.

登记号

• CAS号: 431-46-9
• EC号: 207-072-4
• MDL号: MFCD00013572
• Beilstein号: 1737758
• PubChem SID: 160971053
• PubChem CID: 9892

理论计算性质

• Acid pKa: 8.613335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.71508765
• LogD (pH = 7.4): 0.6896561
• Log P: 0.71542174
• 摩尔折射率: 19.4925 cm^3
• 极化性: 7.5265026 Å^3
• 极化表面积: 29.46 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: 104-106°C; 96°C
• 闪点: 42°C; 42°C(107°F)
• 密度: 1.360
• 折射率: 1.3300; 1.3304; 1.3330

安全信息

• 保存注意事项: Flammable/Harmful/Store under Argon; TOXIC, FLAMMABLE
• RTECS编号: KL6600000
• 欧盟危险性物质标志: X
• 联合国危险货物编号: UN3271
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): III
• 危险公开号: 10-22
• 安全公开号: 7-33-36-43-60
• TSCA收录: true; 是
• GHS危险品标识: GHS02; GHS07
• GHS危险声明: H226-H302
• GHS警示性声明: P210-P241-P280-P303+P361+P353-P403+P235-P501A

产品相关信息

• 纯度: tech. 90%

详细说明

MP Biomedicals - 05219339

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC7140

A stable source of trifluoroacetaldehyde. Add the product dropwise to PPA @150-180C - distill off & react at once.

参考文献

• Stable source of trifluoroacetaldehyde: the monomer can be generated by dropwise addition to polyphosphoric acid at 150-160^o, using the distillate immediately.