ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropanoate

• ChemBase编号: 7597
• 分子式: C13H10F6O3
• 平均质量: 328.2071192
• 单一同位素质量: 328.0534135
• SMILES: c1(cc(cc(c1)C(=O)CC(=O)OCC)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCOC(=O)CC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H10F6O3/c1-2-22-11(21)6-10(20)7-3-8(12(14,15)16)5-9(4-7)13(17,18)19/h3-5H,2,6H2,1H3
• InChIKey: IBRYPSPFMRZTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropanoate
• IUPAC传统名: ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropanoate
• 别名: Ethyl [3,5-bis(trifluoromethyl)benzoyl]-acetate; ethyl 3-[3,5-di(trifluoromethyl)phenyl]-3-oxopropanoate; Ethyl 3-(3,5-bis(trifluoroMethyl)phenyl)-3-oxopropanoate

登记号

• CAS号: 175278-02-1
• MDL号: MFCD00052321
• PubChem SID: 160970904
• PubChem CID: 2782049

理论计算性质

• Acid pKa: 10.280743
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6815135
• LogD (pH = 7.4): 3.6809502
• Log P: 3.6815207
• 摩尔折射率: 64.27 cm^3
• 极化性: 23.19646 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 80-82°C/0.6mm

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 90%; 98%; tech