3-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 39774
• 分子式: C12H4Cl2F6N2O
• 平均质量: 377.0693792
• 单一同位素质量: 375.96048744
• SMILES: n1(c(=O)c(cc(c1)C(F)(F)F)Cl)c1ncc(cc1Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cnc1n1cc(cc(c1=O)Cl)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H4Cl2F6N2O/c13-7-1-5(11(15,16)17)3-21-9(7)22-4-6(12(18,19)20)2-8(14)10(22)23/h1-4H
• InChIKey: ZZTAHKATRATLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)pyridin-2-one
• 别名: 3-Chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)-2(1H)-pyridinone; 3-Chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)pyridin-2(1H)-one; 5,5'-Bis(trifluoromethyl)-3,3'-dichloro-2H-1,2'-bipyridin-2-one

登记号

• CAS号: 96741-18-3
• MDL号: MFCD01568202
• PubChem SID: 161003081
• PubChem CID: 2782951

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0257483
• LogD (pH = 7.4): 4.0257487
• Log P: 4.0257487
• 摩尔折射率: 71.6605 cm^3
• 极化性: 25.468117 Å^3
• 极化表面积: 33.2 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: 107 - 109 °C; 107-109°C

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%