2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 77928
• 分子式: C15H21BO3
• 平均质量: 260.13644
• 单一同位素质量: 260.15837493
• SMILES: B1(c2cc3c(cc2)OCCC3)OC(C)(C(O1)(C)C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C15H21BO3/c1-14(2)15(3,4)19-16(18-14)12-7-8-13-11(10-12)6-5-9-17-13/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: NDSHAELUPJMEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chroman; 3,4-Dihydro-2H-chromene-6-boronic acid, pinacol ester; 3,4-Dihydro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-chromene; Chroman-6-boronic acid, pinacol ester; 2-(Chroman-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• CAS号: 1002727-88-9
• MDL号: MFCD12028565
• PubChem SID: 162042769
• PubChem CID: 43811034

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0257
• LogD (pH = 7.4): 4.0257
• Log P: 4.0257
• 摩尔折射率: 70.0869 cm^3
• 极化性: 29.39335 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 95+%; 97%