{2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methanol

• ChemBase编号: 44120
• 分子式: C12H9F4NOS
• 平均质量: 291.2645728
• 单一同位素质量: 291.03409779
• SMILES: c1c(c(cc(c1)c1nc(c(s1)CO)C)F)C(F)(F)F
• Canonical SMILES: OCc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C12H9F4NOS/c1-6-10(5-18)19-11(17-6)7-2-3-8(9(13)4-7)12(14,15)16/h2-4,18H,5H2,1H3
• InChIKey: SSJKNJYBSHISNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methanol
• IUPAC传统名: {2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methanol
• 别名: {2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methanol; 5-(Hydroxymethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole; {2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methanol; 2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolemethanol; 2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-hydroxymethyl Thiazole

登记号

• CAS号: 317319-27-0
• MDL号: MFCD07369416
• PubChem SID: 162048883
• PubChem CID: 18526219

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.189263
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.173701
• LogD (pH = 7.4): 3.1738176
• Log P: 3.173819
• 摩尔折射率: 73.7496 cm^3
• 极化性: 23.57986 Å^3
• 极化表面积: 33.12 Å^2

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Off-White Solid
• 熔点: 159 - 161 °C; 159-161°C; 160-162°C

安全信息

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

产品相关信息

• 纯度: >95%