1-[2-bromo(2H4)ethyl]-4-nitrobenzene

• ChemBase编号: 175168
• 分子式: C8H8BrNO2
• 平均质量: 230.05862
• 单一同位素质量: 228.9738405
• SMILES: c1c(ccc(c1)CCBr)[N+](=O)[O-]
• Canonical SMILES: BrCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2
• InChIKey: NTURQZFFJDCTMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-bromo(^2H₄)ethyl]-4-nitrobenzene
• IUPAC传统名: 1-[2-bromo(^2H₄)ethyl]-4-nitrobenzene
• 别名: 1-(2-Bromoethyl)-4-nitrobenzene-d4; 1-Bromo-2-(4-nitrophenyl)ethane-d4; 2-(4-Nitrophenyl)-1-bromoethane; -d4 2-(4-Nitrophenyl)ethyl Bromide-d4; 2-(p-Nitrophenyl)ethyl Bromide-d4; 4-(2-Bromoethyl)-1-nitrobenzene-d4; 4-(2-Bromoethyl)nitrobenzene-d4; 4-Nitrophenethyl Bromide-d4; NSC 100730-d4; NSC 3493-d4; p-Nitrophenethyl Bromide-d4; β-(p-Nitrophenyl)ethyl Bromide-d4; β-(p-Nitrophenyl)ethyl Bromide-d4

登记号

• PubChem SID: 164231078
• PubChem CID: 71751035

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9746284
• LogD (pH = 7.4): 2.9746284
• Log P: 2.9746284
• 摩尔折射率: 50.9881 cm^3
• 极化性: 18.683277 Å^3
• 极化表面积: 45.82 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; Dichloromethane; Ethyl Acetate
• 外观: Off-white Solid