4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl chloride

• ChemBase编号: 63816
• 分子式: C12H10ClNO3
• 平均质量: 251.6657
• 单一同位素质量: 251.03492087
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCC(=O)Cl
• Canonical SMILES: ClC(=O)CCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H10ClNO3/c13-10(15)6-3-7-14-11(16)8-4-1-2-5-9(8)12(14)17/h1-2,4-5H,3,6-7H2
• InChIKey: STXHPGKNMJVJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl chloride
• IUPAC传统名: 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride
• 别名: 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoyl chloride; 1-(2-Phthalimidobutyryl)chloride; 4-(Phthalimid-1-yl)butanoyl chloride; 4-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)butanoyl chloride; N-(4-Chloro-4-oxobutyl)phthalimide; 4-(1,3-dioxoisoindolin-2-yl)butanoyl chloride

登记号

• CAS号: 10314-06-4
• MDL号: MFCD02656536
• PubChem SID: 162029555
• PubChem CID: 594886

理论计算性质

• Acid pKa: 19.615423
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.454086
• LogD (pH = 7.4): 1.454086
• Log P: 1.454086
• 摩尔折射率: 63.609 cm^3
• 极化性: 23.526512 Å^3
• 极化表面积: 54.45 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

• 分配系数: 2.006

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+%; 97%