ethyl 2-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 247772
• 分子式: C13H11F2NO2S
• 平均质量: 283.2937464
• 单一同位素质量: 283.04785604
• SMILES: c1(sc(nc1C)c1cc(c(cc1)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H11F2NO2S/c1-3-18-13(17)11-7(2)16-12(19-11)8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3
• InChIKey: XUQTVAQXMSEFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
• 别名: ethyl 2-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate; 2-(3,4-Difluorophenyl)-4-methylthiazole-5-carboxylic acid ethyl ester; Ethyl 2-(3,4-difluorophenyl)-4-methylthiazole-5-carboxylate

登记号

• MDL号: MFCD22581240
• PubChem SID: 164303682
• PubChem CID: 21300978

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5663044
• LogD (pH = 7.4): 3.5663073
• Log P: 3.5663073
• 摩尔折射率: 77.9503 cm^3
• 极化性: 25.88289 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 81 - 83°C
• 疏水性(logP): 3.922

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 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-P501

产品相关信息

• 纯度: 95%; 97%