2-(4-chlorophenyl)pyrimidine-5-carbaldehyde

• ChemBase编号: 143788
• 分子式: C11H7ClN2O
• 平均质量: 218.63908
• 单一同位素质量: 218.02469053
• SMILES: c1cc(ccc1c1ncc(cn1)C=O)Cl
• Canonical SMILES: O=Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H7ClN2O/c12-10-3-1-9(2-4-10)11-13-5-8(7-15)6-14-11/h1-7H
• InChIKey: BUGWBANLAMFQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)pyrimidine-5-carbaldehyde
• IUPAC传统名: 2-(4-chlorophenyl)pyrimidine-5-carbaldehyde
• 别名: 2-(4-Chlorophenyl)pyrimidine-5-carbaldehyde; 2-(4-chlorophenyl)pyrimidine-5-carbaldehyde

登记号

• CAS号: 928713-84-2
• MDL号: MFCD08753287
• PubChem SID: 162238005
• PubChem CID: 17606334

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6700106
• LogD (pH = 7.4): 2.6700156
• Log P: 2.6700158
• 摩尔折射率: 69.5222 cm^3
• 极化性: 22.579811 Å^3
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 183 - 185°C
• 疏水性(logP): 2.47

产品相关信息

• 纯度: 95%; 98%
• Empirical Formula (Hill Notation): C11H7ClN2O

详细说明

Sigma Aldrich - CBR00544

Other Notes
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