2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 90040
• 分子式: C14H23BO2
• 平均质量: 234.14222
• 单一同位素质量: 234.17911038
• SMILES: O1C(C(C)(OB1C1=CCC(C=C1)(C)C)C)(C)C
• Canonical SMILES: CC1(C)CC=C(C=C1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H23BO2/c1-12(2)9-7-11(8-10-12)15-16-13(3,4)14(5,6)17-15/h7-9H,10H2,1-6H3
• InChIKey: CJBWRIUXENKJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 4,4-二甲基环己基-1,5-二烯-1-硼酸频哪酯; 4,4-Dimethylcyclohexa-1,5-dienylboronic acid, pinacol ester 96%; 2-(4,4-Dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4,4-Dimethylcyclohexa-1,5-diene-1-boronic acid pinacol ester; 4,4-DIMETHYLCYCLOHEXA-1,5-DIENYLBORONIC ACID PINACOL ESTER

登记号

• CAS号: 871333-97-0
• MDL号: MFCD07363842
• PubChem SID: 162076895
• PubChem CID: 44119647

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7243
• LogD (pH = 7.4): 3.7243
• Log P: 3.7243
• 摩尔折射率: 68.4294 cm^3
• 极化性: 27.963047 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: 32-34°C; 32-34°C

安全信息

• 保存注意事项: Irritant/Keep Cold
• TSCA收录: 否

产品相关信息

• 纯度: 96%; 98%