N-(2-acetyl-4-iodo-6-methylphenyl)-2,2,2-trifluoroacetamide

• ChemBase编号: 45022
• 分子式: C11H9F3INO2
• 平均质量: 371.0943396
• 单一同位素质量: 370.96301119
• SMILES: c1(c(C(=O)C)cc(cc1C)I)NC(=O)C(F)(F)F
• Canonical SMILES: Ic1cc(C)c(c(c1)C(=O)C)NC(=O)C(F)(F)F
• InChI: InChI=1S/C11H9F3INO2/c1-5-3-7(15)4-8(6(2)17)9(5)16-10(18)11(12,13)14/h3-4H,1-2H3,(H,16,18)
• InChIKey: OOZFPBKVWOWDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetyl-4-iodo-6-methylphenyl)-2,2,2-trifluoroacetamide
• IUPAC传统名: N-(2-acetyl-4-iodo-6-methylphenyl)-2,2,2-trifluoroacetamide
• 别名: N-(2-Acetyl-4-iodo-6-methylphenyl)-2,2,2-trifluoroacetamide; N-(2-Acetyl-4-iodo-6-methylphenyl)-2,2,2-trifluoroacetamide; 2-Acetyl-4-iodo-6-methyl-N-(trifluoroacetyl)aniline

登记号

• MDL号: MFCD12827838
• PubChem SID: 162049785
• PubChem CID: 45588369

理论计算性质

• Acid pKa: 10.14649
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.993289
• LogD (pH = 7.4): 3.9925592
• Log P: 3.9932983
• 摩尔折射率: 70.7377 cm^3
• 极化性: 25.655699 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 136 - 138 °C; 136-138°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%