[7-(dihydroxyboranyl)-9,9-dihexyl-9H-fluoren-2-yl]boronic acid

• ChemBase编号: 151709
• 分子式: C25H36B2O4
• 平均质量: 422.17294
• 单一同位素质量: 422.27997043
• SMILES: B(c1ccc2c(c1)C(c1c2ccc(c1)B(O)O)(CCCCCC)CCCCCC)(O)O
• Canonical SMILES: CCCCCCC1(CCCCCC)c2cc(ccc2c2c1cc(cc2)B(O)O)B(O)O
• InChI: InChI=1S/C25H36B2O4/c1-3-5-7-9-15-25(16-10-8-6-4-2)23-17-19(26(28)29)11-13-21(23)22-14-12-20(27(30)31)18-24(22)25/h11-14,17-18,28-31H,3-10,15-16H2,1-2H3
• InChIKey: QFWOJNOZWMHNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(dihydroxyboranyl)-9,9-dihexyl-9H-fluoren-2-yl]boronic acid
• IUPAC传统名: 7-(dihydroxyboranyl)-9,9-dihexylfluoren-2-ylboronic acid
• 别名: 9,9-二己基芴-2,7-二硼酸; 9,9-Dihexylfluorene-2,7-diboronic acid

登记号

• CAS号: 203927-98-4
• MDL号: MFCD03427279
• PubChem SID: 24880291; 162245859
• PubChem CID: 4524285

理论计算性质

• Acid pKa: 8.430714
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 7.6776934
• LogD (pH = 7.4): 7.638888
• Log P: 7.6782
• 摩尔折射率: 129.4925 cm^3
• 极化性: 50.88384 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95%
• 线性分子式: C6H3B(OH)2C(CH2CH2CH2CH2CH2CH3)2C6H3B(OH)2

详细说明

Sigma Aldrich - 566330

Other Notes
May contain varying amounts of anhydrides
包装
1, 5 g in glass bottle
Application
Reactant for:
• Rhodium-catalyzed hydroarylation1
• Molecular bridging of silicon nanogaps2
• Preparation of boronate ester coordinated polymer and macrocycle for sensing and storing of benzene3
• Synthesis of light-emitting carbazole-based copolymers bearing cyano-substituted arylenevinylene chromophore4
• Rhodium-catalyzed arylation5