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

• ChemBase编号: 39926
• 分子式: C12H10F3NOS
• 平均质量: 273.2741096
• 单一同位素质量: 273.04351961
• SMILES: c1cc(cc(c1)c1sc(c(n1)C)CO)C(F)(F)F
• Canonical SMILES: OCc1sc(nc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3NOS/c1-7-10(6-17)18-11(16-7)8-3-2-4-9(5-8)12(13,14)15/h2-5,17H,6H2,1H3
• InChIKey: JUQXNDWKZOIZPS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 668477-94-9
• MDL号: MFCD08276952
• PubChem SID: 161003233
• PubChem CID: 22647518

理论计算性质

• Acid pKa: 14.198104
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0309877
• LogD (pH = 7.4): 3.0311155
• Log P: 3.0311172
• 摩尔折射率: 73.5332 cm^3
• 极化性: 23.732063 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 50 - 52 °C; 50-52°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%