(E)-[(3-bromophenyl)methylidene](2,2-dimethoxyethyl)amine

• ChemBase编号: 163017
• 分子式: C11H14BrNO2
• 平均质量: 272.13836
• 单一同位素质量: 271.02079069
• SMILES: c1c(cccc1/C=N/CC(OC)OC)Br
• Canonical SMILES: COC(C/N=C/c1cccc(c1)Br)OC
• InChI: InChI=1S/C11H14BrNO2/c1-14-11(15-2)8-13-7-9-4-3-5-10(12)6-9/h3-7,11H,8H2,1-2H3/b13-7+
• InChIKey: YSHLGZYOYSZWIS-NTUHNPAUSA-N

名称和登记号

名称

• IUPAC标准名: (E)-[(3-bromophenyl)methylidene](2,2-dimethoxyethyl)amine
• IUPAC传统名: (E)-[(3-bromophenyl)methylidene](2,2-dimethoxyethyl)amine
• 别名: N-[(3-Bromophenyl)methylene]-2,2-dimethoxy-ethanamine; N-[(3-Bromophenyl)methylene]-2,2-dimethoxyethanamine

登记号

• CAS号: 497863-61-3
• PubChem SID: 162257152
• PubChem CID: 22980806

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 17.908888
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8663588
• LogD (pH = 7.4): 2.9220078
• Log P: 2.9227655
• 摩尔折射率: 64.0432 cm^3
• 极化性: 24.4379 Å^3
• 极化表面积: 30.82 Å^2
• 可自由旋转的化学键: 5

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Greenish Oil