8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

• ChemBase编号: 113433
• 分子式: C10H13BrO3
• 平均质量: 261.11242
• 单一同位素质量: 260.00480628
• SMILES: C12(C(=O)OC(=O)C(C1(CBr)C)CC2)C
• Canonical SMILES: BrCC1(C)C2CCC1(C)C(=O)OC2=O
• InChI: InChI=1S/C10H13BrO3/c1-9-4-3-6(10(9,2)5-11)7(12)14-8(9)13/h6H,3-5H2,1-2H3
• InChIKey: XXLWKJYZTYWDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• IUPAC传统名: 8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• 别名: 8-Bromomethyl-1,8-dimethyl-3-oxa-bicyclo[3.2.1]octane-2,4-dione

登记号

• PubChem SID: 162106887
• PubChem CID: 2770823

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2049007
• LogD (pH = 7.4): 2.2049007
• Log P: 2.2049007
• 摩尔折射率: 53.6133 cm^3
• 极化性: 21.425442 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.782

产品相关信息

• 纯度: 95+%