6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid

• ChemBase编号: 82023
• 分子式: C10H13Br3O2
• 平均质量: 404.92102
• 单一同位素质量: 401.84656566
• SMILES: O=C(C12C(C)(C)C(C1Br)(C(Br)Br)CC2)O
• Canonical SMILES: BrC(C12CCC(C1Br)(C2(C)C)C(=O)O)Br
• InChI: InChI=1S/C10H13Br3O2/c1-8(2)9(6(12)13)3-4-10(8,5(9)11)7(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
• InChIKey: KLQXPQPDNRXJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
• IUPAC传统名: 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
• 别名: 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid; (1R,4R)-6-Bromo-4-dibromomethyl-5,5-dimethyl-bicyclo[2.1.1]hexane- 1-carboxylic acid

登记号

• MDL号: MFCD00830476
• PubChem SID: 162069142
• PubChem CID: 2778020

理论计算性质

• Acid pKa: 2.6655083
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4058759
• LogD (pH = 7.4): -0.38993767
• Log P: 3.170891
• 摩尔折射率: 68.2991 cm^3
• 极化性: 27.119682 Å^3
• 极化表面积: 37.3 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

• 分配系数: 3.53036

产品相关信息

• 纯度: 95+%