2,2,2-trifluoro-N-{[4-(hydroxymethyl)phenyl]methyl}acetamide

• ChemBase编号: 170775
• 分子式: C10H10F3NO2
• 平均质量: 233.1871096
• 单一同位素质量: 233.06636323
• SMILES: c1(ccc(cc1)CNC(=O)C(F)(F)F)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)9(16)14-5-7-1-3-8(6-15)4-2-7/h1-4,15H,5-6H2,(H,14,16)
• InChIKey: BRPKWGMIAIWOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-{[4-(hydroxymethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-{[4-(hydroxymethyl)phenyl]methyl}acetamide
• 别名: 2,2,2-Trifluoro-N-(4-hydroxymethyl-benzyl)acetamide; N-(4-Hydroxymethylbenzyl)trifluoroacetamide

登记号

• CAS号: 171723-95-8
• PubChem SID: 164226685
• PubChem CID: 15852209

理论计算性质

• Acid pKa: 5.799914
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1305195
• LogD (pH = 7.4): 0.41556156
• Log P: 1.2828398
• 摩尔折射率: 51.8013 cm^3
• 极化性: 18.96089 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 88-89°C

安全信息

• 保存条件: Refrigerator