2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one

• ChemBase编号: 115384
• 分子式: C19H18Cl2O3
• 平均质量: 365.25042
• 单一同位素质量: 364.0632998
• SMILES: C1(C(=O)C(C1CO)Oc1c(cc(cc1)Cl)Cl)c1c(c(ccc1)C)C
• Canonical SMILES: OCC1C(Oc2ccc(cc2Cl)Cl)C(=O)C1c1cccc(c1C)C
• InChI: InChI=1S/C19H18Cl2O3/c1-10-4-3-5-13(11(10)2)17-14(9-22)19(18(17)23)24-16-7-6-12(20)8-15(16)21/h3-8,14,17,19,22H,9H2,1-2H3
• InChIKey: ZYWHAHLJZWOSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one
• 别名: 2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutanone

登记号

• MDL号: MFCD16652875
• PubChem SID: 162101302
• PubChem CID: 45496403

理论计算性质

• Acid pKa: 11.315632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.943715
• LogD (pH = 7.4): 4.943663
• Log P: 4.943716
• 摩尔折射率: 95.4605 cm^3
• 极化性: 37.07076 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

分子性质

理化性质

• 分配系数: 4.323

产品相关信息

• 纯度: 95+%