1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 230989
• 分子式: C14H11ClF3NO
• 平均质量: 301.6914496
• 单一同位素质量: 301.04812632
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(c(c1)C(F)(F)F)Cl)C
• InChI: InChI=1S/C14H11ClF3NO/c1-8-5-10(7-20)9(2)19(8)11-3-4-13(15)12(6-11)14(16,17)18/h3-7H,1-2H3
• InChIKey: NDUFPAKPVKBVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
• 别名: 1-(4-Chloro-3-trifluoromethyl-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

登记号

• MDL号: MFCD03964614
• PubChem SID: 164286899
• PubChem CID: 2060449

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6671
• LogD (pH = 7.4): 3.6671
• Log P: 3.6671
• 摩尔折射率: 83.4723 cm^3
• 极化性: 26.704779 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: 88 - 90°C
• 疏水性(logP): 5.135

产品相关信息

• 纯度: 95%