[3-(4-bromophenyl)-3-oxoprop-1-en-1-yl]trimethylazanium chloride

• ChemBase编号: 79738
• 分子式: C12H15BrClNO
• 平均质量: 304.6106
• 单一同位素质量: 303.00255379
• SMILES: [N+](/C=C/C(=O)c1ccc(cc1)Br)(C)(C)C.[Cl-]
• Canonical SMILES: O=C(c1ccc(cc1)Br)/C=C/[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C12H15BrNO.ClH/c1-14(2,3)9-8-12(15)10-4-6-11(13)7-5-10;/h4-9H,1-3H3;1H/q+1;/p-1
• InChIKey: VMJBQQBBNQJEDE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [3-(4-bromophenyl)-3-oxoprop-1-en-1-yl]trimethylazanium chloride
• IUPAC传统名: [3-(4-bromophenyl)-3-oxoprop-1-en-1-yl]trimethylazanium chloride
• 别名: [3-(4-bromophenyl)-3-oxoprop-1-enyl](trimethyl)ammonium chloride

登记号

• MDL号: MFCD00204644
• PubChem SID: 162044501
• PubChem CID: 5708574

理论计算性质

• Acid pKa: 14.989257
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.5183626
• LogD (pH = 7.4): -1.5183628
• Log P: -1.5183626
• 摩尔折射率: 78.3494 cm^3
• 极化性: 25.373945 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true