5-[(4-bromophenyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 274771
• 分子式: C8H7BrN4
• 平均质量: 239.07198
• 单一同位素质量: 237.98540824
• SMILES: n1n[nH]c(n1)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Cc1nnn[nH]1
• InChI: InChI=1S/C8H7BrN4/c9-7-3-1-6(2-4-7)5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
• InChIKey: WGIDQYGUQAPOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-bromophenyl)methyl]-1H-1,2,3,4-tetrazole; 5-[(4-bromophenyl)methyl]-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[(4-bromophenyl)methyl]-1H-1,2,3,4-tetrazole; 5-[(4-bromophenyl)methyl]-2H-1,2,3,4-tetrazole
• 别名: 5-[(4-bromophenyl)methyl]-1H-1,2,3,4-tetrazole; 5-(4-BROMO-BENZYL)-2H-TETRAZOLE

登记号

• CAS号: 127152-64-1
• MDL号: MFCD03618476
• PubChem SID: 164330681
• PubChem CID: 14888700

理论计算性质

• Acid pKa: 7.2838945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6802554
• LogD (pH = 7.4): 2.3398578
• Log P: 2.6871397
• 摩尔折射率: 54.9782 cm^3
• 极化性: 19.63389 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172 - 174°C
• 疏水性(logP): 2.467

产品相关信息

• 纯度: 95%; 98%