2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase编号: 6667
• 分子式: C6H5F3N2OS
• 平均质量: 210.1769096
• 单一同位素质量: 210.00746845
• SMILES: c1(nc(nc(c1)O)SC)C(F)(F)F
• Canonical SMILES: CSc1nc(O)cc(n1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2OS/c1-13-5-10-3(6(7,8)9)2-4(12)11-5/h2H,1H3,(H,10,11,12)
• InChIKey: BRLPDRZKOMZVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC传统名: 2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-ol
• 别名: 4-羟基-2-(甲硫基)-6-(三氟甲基)嘧啶; 6-三氟甲基-4-羟基-2-甲硫基嘧啶; 4-羟基-2-甲基硫代-6-(三氟甲基)嘧啶; 2-(Methylsulfanyl)-6-(trifluoromethyl)-4-pyrimidinol; 2-Methylsulfanyl-6-trifluoromethylpyrimidin-4-ol; 4-Hydroxy-2-(methylthio)-6-(trifluoromethyl)pyrimidine; 2-Methylthio-6-(trifluoromethyl)-4-pyrimidinol; 4-Hydroxy-2-methylthio-6-(trifluoromethyl)pyrimidine; 4-Hydroxy-2-(methylthio)-6-(trifluoromethyl)pyrimidine 97%

登记号

• CAS号: 16097-62-4
• MDL号: MFCD00153191
• PubChem SID: 24879775; 160969974
• PubChem CID: 248062

理论计算性质

• Acid pKa: 11.609526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9113293
• LogD (pH = 7.4): 2.9113033
• Log P: 2.9113297
• 摩尔折射率: 43.3233 cm^3
• 极化性: 15.500503 Å^3
• 极化表面积: 46.01 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: 176-180 °C(lit.); 176-180°C; 180 - 184 °C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: >95%; 97%
• Empirical Formula (Hill Notation): C6H5F3N2OS

详细说明

Sigma Aldrich - 558818

包装
5 g in glass bottle