2,4-dichloro-6-methyl-5-nitropyrimidine

• ChemBase编号: 67796
• 分子式: C5H3Cl2N3O2
• 平均质量: 208.00222
• 单一同位素质量: 206.96023171
• SMILES: c1(nc(c(c(n1)C)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Clc1nc(C)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C5H3Cl2N3O2/c1-2-3(10(11)12)4(6)9-5(7)8-2/h1H3
• InChIKey: NBCOZXBHPKSFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-6-methyl-5-nitropyrimidine
• IUPAC传统名: 2,4-dichloro-6-methyl-5-nitropyrimidine
• 别名: 2,4-Dichloro-6-methyl-5-nitropyrimidine; 2,4-Dichloro-5-nitro-6-methylpyrimidine; 2,4-Dichloro-6-methyl-5-nitro-pyrimidine; 2,4-Dichloro-5-nitro-6-methylpyrimidine; Methyl 2,6-Dichloro-5-nitropyrimidine; NSC 122005

登记号

• CAS号: 13162-26-0
• MDL号: MFCD00023196
• PubChem SID: 162033531
• PubChem CID: 275294

理论计算性质

• 摩尔折射率: 44.999 cm^3
• 极化性: 16.469889 Å^3
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.853862
• LogD (pH = 7.4): 1.853862
• Log P: 1.853862

分子性质

理化性质

• 溶解度: Chloroform; DMF; DMSO; Ether; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid
• 熔点: 52 - 54°C; 52-54°C
• 疏水性(logP): 1.226

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%

详细说明

Toronto Research Chemicals - D435450

A synthetic intermediate