1-{1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase编号: 44069
• 分子式: C12H14BrN3O
• 平均质量: 296.16306
• 单一同位素质量: 295.03202408
• SMILES: c1(nnn(c1C)Cc1ccc(Br)cc1)C(O)C
• Canonical SMILES: CC(c1nnn(c1C)Cc1ccc(cc1)Br)O
• InChI: InChI=1S/C12H14BrN3O/c1-8-12(9(2)17)14-15-16(8)7-10-3-5-11(13)6-4-10/h3-6,9,17H,7H2,1-2H3
• InChIKey: PTJSJEOLQXHRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC传统名: 1-{1-[(4-bromophenyl)methyl]-5-methyl-1,2,3-triazol-4-yl}ethanol
• 别名: 1-[1-(4-Bromobenzyl)-5-methyl-1H-1,2,3-triazol-4-yl]-1-ethanol; 1-(4-Bromobenzyl)-4-(1-hydroxyethyl)-5-methyl-1H-1,2,3-triazole; 1-[1-(4-Bromobenzyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-ol

登记号

• MDL号: MFCD09865012
• PubChem SID: 162048832
• PubChem CID: 43811192

理论计算性质

• Acid pKa: 13.842608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5959013
• LogD (pH = 7.4): 2.5959034
• Log P: 2.5959034
• 摩尔折射率: 81.4911 cm^3
• 极化性: 26.493156 Å^3
• 极化表面积: 50.94 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

• 熔点: 144 °C; 144°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%