(2S)-2-(bromomethyl)-8-(4-chlorophenoxy)-2-hydroxyoctanoic acid

• ChemBase编号: 162967
• 分子式: C15H20BrClO4
• 平均质量: 379.6739
• 单一同位素质量: 378.0233488
• SMILES: c1c(ccc(c1)OCCCCCC[C@](O)(C(=O)O)CBr)Cl
• Canonical SMILES: BrC[C@@](C(=O)O)(CCCCCCOc1ccc(cc1)Cl)O
• InChI: InChI=1S/C15H20BrClO4/c16-11-15(20,14(18)19)9-3-1-2-4-10-21-13-7-5-12(17)6-8-13/h5-8,20H,1-4,9-11H2,(H,18,19)/t15-/m1/s1
• InChIKey: DWOYOYYLEZEUMR-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(bromomethyl)-8-(4-chlorophenoxy)-2-hydroxyoctanoic acid
• IUPAC传统名: (2S)-2-(bromomethyl)-8-(4-chlorophenoxy)-2-hydroxyoctanoic acid
• 别名: (2S)-2-(Bromomethyl)-8-(4-chlorophenoxy)-2-hydroxy-octanoic Acid; (S)-2-Bromomethyl-2-hydroxy-8-(4-chlorophenoxy)octanoic Acid

登记号

• CAS号: 467235-27-4
• PubChem SID: 162257102
• PubChem CID: 29974996

理论计算性质

• Acid pKa: 3.1122584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.89717
• LogD (pH = 7.4): 0.79678035
• Log P: 4.2564282
• 摩尔折射率: 85.0527 cm^3
• 极化性: 33.413918 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - B685375

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