methyl 2-[4-(4-bromobut-1-yn-1-yl)phenyl]-2-methylpropanoate

• ChemBase编号: 162780
• 分子式: C15H17BrO2
• 平均质量: 309.19828
• 单一同位素质量: 308.04119178
• SMILES: BrCCC#Cc1ccc(cc1)C(C(=O)OC)(C)C
• Canonical SMILES: BrCCC#Cc1ccc(cc1)C(C(=O)OC)(C)C
• InChI: InChI=1S/C15H17BrO2/c1-15(2,14(17)18-3)13-9-7-12(8-10-13)6-4-5-11-16/h7-10H,5,11H2,1-3H3
• InChIKey: ONDDMJMNTYUTOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(4-bromobut-1-yn-1-yl)phenyl]-2-methylpropanoate
• IUPAC传统名: methyl 2-[4-(4-bromobut-1-yn-1-yl)phenyl]-2-methylpropanoate
• 别名: 4-(4-Bromo-1-butyn-1-yl)-α,α-dimethyl-benzeneacetic Acid Methyl Ester

登记号

• CAS号: 1159977-16-8
• PubChem SID: 162256915
• PubChem CID: 46780887

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.3911314
• LogD (pH = 7.4): 4.3911314
• Log P: 4.3911314
• 摩尔折射率: 74.4475 cm^3
• 极化性: 29.195623 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Pale Brown Solid