3-[3,5-bis(trifluoromethyl)phenyl]-6-chloropyridazine

• ChemBase编号: 96796
• 分子式: C12H5ClF6N2
• 平均质量: 326.6249192
• 单一同位素质量: 326.00454517
• SMILES: n1c(ccc(n1)Cl)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Clc1ccc(nn1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H5ClF6N2/c13-10-2-1-9(20-21-10)6-3-7(11(14,15)16)5-8(4-6)12(17,18)19/h1-5H
• InChIKey: ANCOCQICNFECRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloropyridazine
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloropyridazine
• 别名: 6-[3,5-Bis(trifluoromethyl)phenyl]-3-chloropyridazine

登记号

• MDL号: MFCD06801347
• PubChem SID: 162083443
• PubChem CID: 15445193

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.388796
• LogD (pH = 7.4): 4.3887978
• Log P: 4.3887978
• 摩尔折射率: 66.3421 cm^3
• 极化性: 23.990107 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant