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

• ChemBase编号: 6732
• 分子式: C5H3F3N2OS
• 平均质量: 196.1503296
• 单一同位素质量: 195.99181839
• SMILES: n1c(nc(cc1O)C(F)(F)F)S
• Canonical SMILES: Oc1nc(S)nc(c1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
• InChIKey: YZAOETRYQWFEOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-sulfanyl-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC传统名: 2-sulfanyl-6-(trifluoromethyl)pyrimidin-4-ol
• 别名: 4-羟基-6-(三氟甲基)嘧啶-2-硫醇; 4-羟基-6-三氟甲基嘧啶-2-硫醇; 2-Sulfanyl-6-(trifluoromethyl)-4-pyrimidinol; 4-Hydroxy-2-mercapto-6-(trifluoromethyl)pyrimidine; 2-Sulphanyl-6-(trifluoromethyl)pyrimidin-4-ol; 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol; 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol; 2-sulfanyl-6-(trifluoromethyl)pyrimidin-4-ol; 2-mercapto-6-trifluoromethyl-pyrimidin-4-ol; 2-Mercapto-6-(trifluoroMethyl)pyriMidin-4-ol

登记号

• CAS号: 368-54-7; 358-54-7
• MDL号: MFCD00112978
• PubChem SID: 160970039; 24879234
• PubChem CID: 1239796

理论计算性质

• Acid pKa: 7.9778695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.374931
• LogD (pH = 7.4): 2.2787414
• Log P: 2.3763196
• 摩尔折射率: 38.5742 cm^3
• 极化性: 13.734756 Å^3
• 极化表面积: 46.01 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

• 外观: Powder
• 熔点: 244 - 246 °C; 244 - 246°C; 246-250 °C(lit.); 246-251°C; 251°C
• 分配系数: 1.41576
• 疏水性(logP): 0.765

安全信息

• 保存注意事项: IRRITANT; Irritant/Stench
• 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%; 95%; 95+%; 97%; 97+%
• Empirical Formula (Hill Notation): C5H4F3N2OS

详细说明

Sigma Aldrich - 551821

包装
1 g in glass bottle