2-(4-nitrophenyl)(2H4)ethan-1-ol

• ChemBase编号: 175313
• 分子式: C8H9NO3
• 平均质量: 167.16196
• 单一同位素质量: 167.05824315
• SMILES: c1c(ccc(c1)CCO)[N+](=O)[O-]
• Canonical SMILES: OCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2
• InChIKey: IKMXRUOZUUKSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-nitrophenyl)(^2H₄)ethan-1-ol
• IUPAC传统名: 2-(4-nitrophenyl)(^2H₄)ethanol
• 别名: 1-(2-Hydroxyethyl)-4-nitrobenzene-d4; 2-(4-Nitrophenyl)-1-ethanol-d4; 2-(4-Nitrophenyl)ethanol-d4; 2-(4-Nitrophenyl)ethyl Alcohol-d4; 2-(p-Nitrophenyl)ethanol-d4; 4-Nitrobenzeneethanol-d4; 4-Nitrophenethanol-d4; 4-Nitrophenethyl Alcohol-d4; NSC 55519-d4; p-Nitrophenethyl Alcohol-d4; p-Nitrophenylethyl Alcohol C-d4; p-Nitrophenethyl Alcohol-d4

登记号

• PubChem SID: 164231223
• PubChem CID: 71751083

理论计算性质

• Acid pKa: 15.799518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4345415
• LogD (pH = 7.4): 1.4345415
• Log P: 1.4345415
• 摩尔折射率: 44.9536 cm^3
• 极化性: 16.522451 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Orange Solid