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

• ChemBase编号: 101723
• 分子式: C13H9BrF3NOS
• 平均质量: 364.1808696
• 单一同位素质量: 362.95403157
• SMILES: c1(sc(nc1C)c1ccc(C(F)(F)F)cc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9BrF3NOS/c1-7-11(10(19)6-14)20-12(18-7)8-2-4-9(5-3-8)13(15,16)17/h2-5H,6H2,1H3
• InChIKey: XGHUMHHAMHEPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethan-1-one
• IUPAC传统名: 2-bromo-1-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethanone
• 别名: 2-bromo-1-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}-1-ethanone

登记号

• CAS号: 845885-81-6
• MDL号: MFCD05664414
• PubChem SID: 162088866
• PubChem CID: 2794631

理论计算性质

• Acid pKa: 14.209557
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.078942
• LogD (pH = 7.4): 4.0789533
• Log P: 4.0789537
• 摩尔折射率: 84.8568 cm^3
• 极化性: 27.975327 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%