4,5-dichloro-2-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 9569
• 分子式: C11H6Cl3FN2O
• 平均质量: 307.5355432
• 单一同位素质量: 305.95297408
• SMILES: c1ccc(c(c1F)Cn1ncc(c(c1=O)Cl)Cl)Cl
• Canonical SMILES: Fc1cccc(c1Cn1ncc(c(c1=O)Cl)Cl)Cl
• InChI: InChI=1S/C11H6Cl3FN2O/c12-7-2-1-3-9(15)6(7)5-17-11(18)10(14)8(13)4-16-17/h1-4H,5H2
• InChIKey: HBPHPFABRZLERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dichloro-2-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4,5-dichloro-2-[(2-chloro-6-fluorophenyl)methyl]pyridazin-3-one
• 别名: 2-(2-Chloro-6-fluorobenzyl)-4,5-dichloro-2,3-dihydro-3-oxopyridazine; 2-(2-Chloro-6-fluorobenzyl)-4,5-dichloropyridazin-3(2H)-one; 2-(2-Chloro-6-fluorobenzyl)-4,5-dichloro-pyridazine-3-(2H)-one

登记号

• CAS号: 175135-45-2
• MDL号: MFCD00067774
• PubChem SID: 160972876
• PubChem CID: 735798

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4634943
• LogD (pH = 7.4): 3.4634943
• Log P: 3.4634943
• 摩尔折射率: 70.074 cm^3
• 极化性: 25.985674 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 137-138°C

安全信息

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