2-chloro-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}acetamide

• ChemBase编号: 260696
• 分子式: C11H11ClF3NO2
• 平均质量: 281.6587496
• 单一同位素质量: 281.04304094
• SMILES: C(c1cc(OCCNC(=O)CCl)ccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)NCCOc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11ClF3NO2/c12-7-10(17)16-4-5-18-9-3-1-2-8(6-9)11(13,14)15/h1-3,6H,4-5,7H2,(H,16,17)
• InChIKey: BAQQFVVYQKQWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}acetamide
• IUPAC传统名: 2-chloro-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}acetamide
• 别名: 2-chloro-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}acetamide

登记号

• MDL号: MFCD17167099
• PubChem SID: 164316606
• PubChem CID: 50989359

理论计算性质

• Acid pKa: 11.202459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2526288
• LogD (pH = 7.4): 2.252569
• Log P: 2.2526295
• 摩尔折射率: 60.6417 cm^3
• 极化性: 22.747095 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 43 - 45°C
• 疏水性(logP): 2.893

产品相关信息

• 纯度: 95%