2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

• ChemBase编号: 75149
• 分子式: C14H21BO3
• 平均质量: 248.12574
• 单一同位素质量: 248.15837493
• SMILES: B1(c2cc(c(c(c2)C)O)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C14H21BO3/c1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15/h7-8,16H,1-6H3
• InChIKey: TYCKOBOJYNRIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• IUPAC传统名: 2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• 别名: 2,6-二甲基-4-(4,4,5,5-四甲基-1,3,2-二杂氧戊硼烷-2-基)苯酚; 3,5-二甲基-4-羟基苯硼酸频哪醇酯; 4-羟基-3,5-二甲基苯硼酸频哪醇环酯; 2,6-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧硼烷-2-YL)苯酚; 2,6-Dimethyl-4-(4,4-5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol; 3,5-Dimethyl-4-hydroxybenzeneboronic acid, pinacol ester; 2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol; 3,5-Dimethyl-4-hydroxyphenylboronic acid pinacol ester; 4-Hydroxy-3,5-dimethylphenylboronic acid, pinacol cyclic ester; 4-Hydroxy-3,5-dimethylphenylboronic acid pinacol ester; 2,6-DIMETHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENOL

登记号

• CAS号: 269410-25-5
• MDL号: MFCD02093724
• PubChem SID: 24874047; 162040067
• PubChem CID: 2734649

理论计算性质

• Acid pKa: 9.335593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.550337
• LogD (pH = 7.4): 4.545405
• Log P: 4.5504
• 摩尔折射率: 67.7764 cm^3
• 极化性: 28.133265 Å^3
• 极化表面积: 38.69 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: 100-105 °C(lit.)

安全信息

• 保存注意事项: Irritant
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C14H21BO3

详细说明

Sigma Aldrich - 518794

包装
1, 5 g in glass bottle