methyl 2-bromotetradecanoate

• ChemBase编号: 173408
• 分子式: C15H29BrO2
• 平均质量: 321.29356
• 单一同位素质量: 320.13509217
• SMILES: CCCCCCCCCCCCC(C(=O)OC)Br
• Canonical SMILES: CCCCCCCCCCCCC(C(=O)OC)Br
• InChI: InChI=1S/C15H29BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14H,3-13H2,1-2H3
• InChIKey: NTDPLPAGWMERRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-bromotetradecanoate
• IUPAC传统名: methyl 2-bromotetradecanoate
• 别名: Methyl 2-Bromotetradecanoate; Methyl 2-Bromo-1-tetradecanoate; 2-Bromo-tetradecanoic Acid Methyl Ester; Methyl α-Bromo Myristate

登记号

• CAS号: 16631-25-7
• PubChem SID: 164229318
• PubChem CID: 86045

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.1823606
• LogD (pH = 7.4): 6.1823606
• Log P: 6.1823606
• 摩尔折射率: 80.1774 cm^3
• 极化性: 31.75753 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Oil