2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 141337
• 分子式: C12H16BIO2
• 平均质量: 329.96971
• 单一同位素质量: 330.02880815
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)I
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)I
• InChI: InChI=1S/C12H16BIO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,1-4H3
• InChIKey: ACCWXFPZHMACEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(4-碘苯基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 4-碘苯硼酸频哪酯; 2-(4-Iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Iodophenylboronic acid pinacol ester; 4-Iodophenylboronic acid pinacol ester; 4-Iodobenzeneboronic acid pinacol ester

登记号

• CAS号: 73852-88-7
• MDL号: MFCD09953499
• PubChem SID: 162235571
• PubChem CID: 11461654

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.891
• LogD (pH = 7.4): 4.891
• Log P: 4.891
• 摩尔折射率: 69.0756 cm^3
• 极化性: 29.045448 Å^3
• 极化表面积: 18.46 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

• 熔点: 101-105 °C; 102-104°C

安全信息

• 保存注意事项: Light Sensitive
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H16BIO2

详细说明

Sigma Aldrich - 699470

包装
1, 5 g in glass bottle