4,4,5,5-tetramethyl-2-(propan-2-yloxy)-1,3,2-dioxaborolane

• ChemBase编号: 10042
• 分子式: C9H19BO3
• 平均质量: 186.05636
• 单一同位素质量: 186.14272487
• SMILES: O(B1OC(C(O1)(C)C)(C)C)C(C)C
• Canonical SMILES: CC(OB1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C9H19BO3/c1-7(2)11-10-12-8(3,4)9(5,6)13-10/h7H,1-6H3
• InChIKey: MRWWWZLJWNIEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-(propan-2-yloxy)-1,3,2-dioxaborolane
• IUPAC传统名: 2-isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-异丙氧基-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 2-异丙氧基-4,4,5,5-四甲基-1,3,2-二杂氧戊硼烷; 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxa-borolane; [(Prop-2-yl)oxy]boronic acid, pinacol ester; 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; Isopropoxyboronic acid, pinacol ester; 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; Isopropyl pinacolyl borate; 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-(propan-2-yloxy)-1,3,2-dioxaborolane

登记号

• CAS号: 61676-62-8
• MDL号: MFCD00192241
• Beilstein号: 1906370
• PubChem SID: 24866125; 160973349
• PubChem CID: 5017741

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2355
• LogD (pH = 7.4): 3.2355
• Log P: 3.2355
• 摩尔折射率: 46.4531 cm^3
• 极化性: 20.639704 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 73 °C/15 mmHg(lit.); 73°C; 73°C/15mm; 73°C/15mm
• 闪点: 109.4 °F; 42°C(107°F); 43 °C; 43°C
• 密度: 0.912; 0.912 g/mL at 25 °C(lit.)
• 折射率: 1.409; 1.4090; n20/D 1.409(lit.)
• 疏水性(logP): 2.609

安全信息

• 保存注意事项: Flammable/Irritant/Moisture Sensitive/Store under Argon; IRRITANT, MOISTURE SENSITIVE, FLAMMABLE; Moisture Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-36/37/38
• 安全公开号: 16-26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H19BO3

详细说明

Sigma Aldrich - 417149

Application
制备芴基环戊硼烷的试剂。1
芳烃的硼化试剂。
包装
5, 25, 100, 500 mL in glass bottle

参考文献

• Selective reagent for preparation of pinacol boronic esters, e.g. for preparation of allenyl or vinyl pinacol boronates from the Grignard or lithium reagents: Liebigs Ann. Chem., 881 (1987); Chem. Ber., 122, 1777 (1989); Tetrahedron Lett., 33, 6941 (1992).