4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile

• ChemBase编号: 92951
• 分子式: C10H8N4
• 平均质量: 184.19732
• 单一同位素质量: 184.07489628
• SMILES: n1cncn1Cc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
• InChIKey: HQLYWHSJALKYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile; 4-[(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
• IUPAC传统名: 4-(1,2,4-triazol-1-ylmethyl)benzonitrile
• 别名: 4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile; 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile 97%; 1-(4-Cyanobenzyl)-1,2,4-triazole; 4-1-(1,2,4-Triazolyl)-methyl-benzonitrile; 4-2[1-(1,2,4-Triazol-1-yl)methyl]benzonitrile; 4-[(1,2,4-Triazol-1-yl)methyl]benzonitrile; 4-[(1H-1,2,4-Triazol-1-yl)methyl]benzonitrile

登记号

• CAS号: 112809-25-3
• MDL号: MFCD07368016
• PubChem SID: 162079649
• PubChem CID: 7537616

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.294933
• LogD (pH = 7.4): 1.2951528
• Log P: 1.2951555
• 摩尔折射率: 64.4697 cm^3
• 极化性: 19.436432 Å^3
• 极化表面积: 54.5 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

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid
• 熔点: 68.5-71.5°C; 71 - 73°C; 77-79°C
• 疏水性(logP): 0.944

安全信息

• 保存条件: Amber Vial, Refrigerator

产品相关信息

• 纯度: 95%; 97%; 98%