4-chloro-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 7549
• 分子式: C7H6ClF3N2
• 平均质量: 210.5841496
• 单一同位素质量: 210.01716054
• SMILES: c1(nc(nc(c1C)Cl)C(F)(F)F)C
• Canonical SMILES: Cc1nc(nc(c1C)Cl)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2/c1-3-4(2)12-6(7(9,10)11)13-5(3)8/h1-2H3
• InChIKey: QKXBEKRDGUZIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-chloro-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• 别名: 4-chloro-5,6-dimethyl-2-(trifluoromethyl)pyrimidine; 4-Chloro-5,6-dimethyl-2-(trifluoromethyl)-pyrimidine; 4-Chloro-5,6-dimethyl-2-(trifluoromethyl)pyrimidine 97%

登记号

• CAS号: 175277-32-4
• MDL号: MFCD00126659
• PubChem SID: 160970856
• PubChem CID: 2736503

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1775544
• LogD (pH = 7.4): 3.1775544
• Log P: 3.1775544
• 摩尔折射率: 43.8557 cm^3
• 极化性: 15.451343 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 69°C/1.7mm

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%