4-(4-fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase编号: 39658
• 分子式: C13H10FNO2
• 平均质量: 231.2224032
• 单一同位素质量: 231.06955679
• SMILES: c1(cn(c(c1)C=O)C)C(=O)c1ccc(cc1)F
• Canonical SMILES: O=Cc1cc(cn1C)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H10FNO2/c1-15-7-10(6-12(15)8-16)13(17)9-2-4-11(14)5-3-9/h2-8H,1H3
• InChIKey: GNMRXQTZWYXHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC传统名: 4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
• 别名: 4-(4-Fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde; 4-(4-Fluorobenzoyl)-2-formyl-1-methyl-1H-pyrrole; 1-Fluoro-4-[(5-formyl-1-methyl-1H-pyrrol-3-yl)carbonyl]benzene; 4-(4-Fluorobenzoyl)-1-methyl-1H-pyrrole-2-carboxaldehyde 97%

登记号

• CAS号: 128843-61-8
• MDL号: MFCD00172167
• PubChem SID: 161002965
• PubChem CID: 2774421

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5113645
• LogD (pH = 7.4): 2.5113645
• Log P: 2.5113645
• 摩尔折射率: 62.9669 cm^3
• 极化性: 23.026957 Å^3
• 极化表面积: 39.07 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: 120 - 122 °C; 120-122°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%