2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 101766
• 分子式: C14H14ClNO
• 平均质量: 247.72006
• 单一同位素质量: 247.07639175
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C14H14ClNO/c1-10-8-13(14(17)9-15)11(2)16(10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
• InChIKey: QSYYGYUKZQOGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
• 别名: 2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-1-ethanone; 2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethanone

登记号

• CAS号: 304685-85-6
• MDL号: MFCD01910939
• PubChem SID: 162089189
• PubChem CID: 722357

理论计算性质

• Acid pKa: 15.319806
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4904
• LogD (pH = 7.4): 2.4904
• Log P: 2.4904
• 摩尔折射率: 81.2658 cm^3
• 极化性: 27.390942 Å^3
• 极化表面积: 22.0 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: 93 - 95°C
• 疏水性(logP): 3.83

产品相关信息

• 纯度: 95%; 97%