propan-2-yl 5-[4-bromo-1-(2H3)methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate

• ChemBase编号: 169020
• 分子式: C15H12BrClF4N2O2
• 平均质量: 443.6185928
• 单一同位素质量: 441.97068019
• SMILES: c1c(c(cc(c1C(=O)OC(C)C)Cl)F)c1nn(c(c1Br)C(F)(F)F)C
• Canonical SMILES: CC(OC(=O)c1cc(c(cc1Cl)F)c1nn(c(c1Br)C(F)(F)F)C)C
• InChI: InChI=1S/C15H12BrClF4N2O2/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12/h4-6H,1-3H3
• InChIKey: FKLQIONHGSFYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 5-[4-bromo-1-(^2H₃)methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate
• IUPAC传统名: isopropyl 5-[4-bromo-1-(^2H₃)methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate
• 别名: 5-[4-Bromo-1-(methyl-d3)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluoro- benzoic Acid 1-Methylethyl Ester; Isopropyl 5-[4-bromo-1-(methyl-d3)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate; Isopropazol-d3; JV 485-d3; MON 48500-d3; Twin-Agro-d3; Fluazolate-d3

登记号

• CAS号: 1189932-72-6
• PubChem SID: 162263152
• PubChem CID: 46781592

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5243864
• LogD (pH = 7.4): 5.52439
• Log P: 5.52439
• 摩尔折射率: 99.4135 cm^3
• 极化性: 33.960007 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - F407502

A labelled active ingredient formulation to prepare agrochemicals and drugs in amorphous form.

参考文献

• Blair, A.M., et al.: J. Agr. Sci., 139, 385 (2002)