2-[3-bromo-5-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 290747
• 分子式: C16H22BBrO3
• 平均质量: 353.05908
• 单一同位素质量: 352.08453696
• SMILES: CC1(C)C(C)(C)OB(c2cc(OCC3CC3)cc(Br)c2)O1
• Canonical SMILES: Brc1cc(OCC2CC2)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H22BBrO3/c1-15(2)16(3,4)21-17(20-15)12-7-13(18)9-14(8-12)19-10-11-5-6-11/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: UJZRFGSKTCMGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-bromo-5-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[3-bromo-5-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(3-Bromo-5-(cyclopropylmethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• CAS号: 1218789-49-1
• PubChem SID: 180676278
• PubChem CID: 46739682

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1494
• LogD (pH = 7.4): 5.1494
• Log P: 5.1494
• 摩尔折射率: 81.7411 cm^3
• 极化性: 34.045364 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%