3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid

• ChemBase编号: 112167
• 分子式: C11H11Cl3O3
• 平均质量: 297.56224
• 单一同位素质量: 295.97737725
• SMILES: CC(C)C(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
• Canonical SMILES: CC(C(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl)C
• InChI: InChI=1S/C11H11Cl3O3/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16)
• InChIKey: GZUDHUGCWGMLIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
• IUPAC传统名: 3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
• 别名: ISOPROPYL-2,4,5-TRICHLOROPHENOXY ACETATE

登记号

• PubChem SID: 162106623
• PubChem CID: 43079287

理论计算性质

• Acid pKa: 3.0016336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.100864
• LogD (pH = 7.4): 1.0875536
• Log P: 4.561951
• 摩尔折射率: 66.5097 cm^3
• 极化性: 26.565548 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05222801

MP Biomedicals Rare Chemical collection