ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate

• ChemBase编号: 8016
• 分子式: C7H11F3O3
• 平均质量: 200.1556496
• 单一同位素质量: 200.06602887
• SMILES: O=C(C(C(C(F)(F)F)O)C)OCC
• Canonical SMILES: CCOC(=O)C(C(C(F)(F)F)O)C
• InChI: InChI=1S/C7H11F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4-5,11H,3H2,1-2H3
• InChIKey: MFRIOKNLYRUYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
• IUPAC传统名: ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
• 别名: 3-羟基-2-甲基-4,4,4-三氟丁酸乙酯; Ethyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrate; 3-Hydroxy-2-methyl-4,4,4-trifluorobutyric acid ethyl ester; Ethyl 3-hydroxy-2-methyl-4,4,4-trifluorobutyrate; Ethyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrate 95%; Ethyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrate

登记号

• CAS号: 91600-33-8
• MDL号: MFCD00190634
• Beilstein号: 6194166
• PubChem SID: 160971323
• PubChem CID: 533787

理论计算性质

• Acid pKa: 11.016644
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2569692
• LogD (pH = 7.4): 1.2568657
• Log P: 1.2569705
• 摩尔折射率: 38.2578 cm^3
• 极化性: 14.705443 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 180-184°C; 180-184°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95+%; 97%