3-chloro-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one

• ChemBase编号: 164342
• 分子式: C12H13ClO
• 平均质量: 208.68402
• 单一同位素质量: 208.06549272
• SMILES: c1(ccc2c(c1)CCC2)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C12H13ClO/c13-7-6-12(14)11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2
• InChIKey: VTEOHCVWRXWJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
• IUPAC传统名: 3-chloro-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
• 别名: 3-Chloro-1-(2,3-dihydro-1H-inden-5-yl)-1-propanone; 5-(3-Chloropropionyl)indan; 5-(β-Chloropropionyl)indan; 3-Chloro-1-indan-5-yl-propan-1-one

登记号

• CAS号: 39105-39-0
• PubChem SID: 162258477
• PubChem CID: 3286758

理论计算性质

• Acid pKa: 15.543509
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3129354
• LogD (pH = 7.4): 3.3129354
• Log P: 3.3129354
• 摩尔折射率: 58.7946 cm^3
• 极化性: 22.357756 Å^3
• 极化表面积: 17.07 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Tan Solid
• 熔点: 67-69°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C366970

A useful synthetic intermediate.