2-(hex-5-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 147972
• 分子式: C14H13NO2
• 平均质量: 227.25852
• 单一同位素质量: 227.09462866
• SMILES: C#CCCCCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: C#CCCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H13NO2/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14(15)17/h1,5-6,8-9H,3-4,7,10H2
• InChIKey: WALVSJIWVWDFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hex-5-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(hex-5-yn-1-yl)isoindole-1,3-dione
• 别名: 6-苯二甲酰亚氨基-1-己炔; N-己-5-炔基邻苯二甲酰亚胺; N-(5-己炔基)酞酰亚胺; N-(5-己炔基)邻苯二甲酰亚胺; 6-Phthalimido-1-hexyne; N-Hex-5-ynylphthalimide; N-(5-Hexynyl)phthalimide

登记号

• CAS号: 6097-08-1
• MDL号: MFCD00671372
• PubChem SID: 162242152; 24878283
• PubChem CID: 3346053

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3229806
• LogD (pH = 7.4): 2.3229806
• Log P: 2.3229806
• 摩尔折射率: 65.7487 cm^3
• 极化性: 24.080496 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 68-72 °C(lit.); 68-72°C

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: ≥95%; 97%
• Empirical Formula (Hill Notation): C14H13NO2

详细说明

Sigma Aldrich - 543993

包装
5 g in glass bottle
Application
Reactant for:
• TBAF-catalyzed monoreduction1
• Ruthenium-catalyzed hydrative conjugative addition to alkenes2
• Regioselective nickel-catalyzed carbocyanation reactions3
• Zinc-catalyzed intermolecular hydroaminations
• Copper catalyzed cycloaddition with azides4