5-(chloromethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole

• ChemBase编号: 44124
• 分子式: C12H8ClF4NS
• 平均质量: 309.7102328
• 单一同位素质量: 309.00021082
• SMILES: c1c(c(cc(c1)c1nc(c(s1)CCl)C)F)C(F)(F)F
• Canonical SMILES: ClCc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C12H8ClF4NS/c1-6-10(5-13)19-11(18-6)7-2-3-8(9(14)4-7)12(15,16)17/h2-4H,5H2,1H3
• InChIKey: QZRTZQRCEAOOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chloromethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole
• IUPAC传统名: 5-(chloromethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole
• 别名: 5-(Chloromethyl)-2-[3-fluoro-4-(trifluoromethyl)-phenyl]-4-methyl-1,3-thiazole; 5-(Chloromethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole; 5-(Chloromethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-thiazole; 2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-chloromethyl Thiazole

登记号

• CAS号: 317319-33-8
• MDL号: MFCD07369415
• PubChem SID: 162048887
• PubChem CID: 18526222

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.528257
• LogD (pH = 7.4): 4.528409
• Log P: 4.528411
• 摩尔折射率: 76.8006 cm^3
• 极化性: 24.80812 Å^3
• 极化表面积: 12.89 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

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Yellow Oil
• 熔点: Oil

安全信息

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

产品相关信息

• 纯度: >95%