(1s,5s)-9-methoxy-9-borabicyclo[3.3.1]nonane

• ChemBase编号: 150942
• 分子式: C9H17BO
• 平均质量: 152.04168
• 单一同位素质量: 152.13724556
• SMILES: B1([C@H]2CCC[C@@H]1CCC2)OC
• Canonical SMILES: COB1[C@@H]2CCC[C@H]1CCC2
• InChI: InChI=1S/C9H17BO/c1-11-10-8-4-2-5-9(10)7-3-6-8/h8-9H,2-7H2,1H3/t8-,9+
• InChIKey: UNGDGQYONLTNJZ-DTORHVGOSA-N

名称和登记号

名称

• IUPAC标准名: (1s,5s)-9-methoxy-9-borabicyclo[3.3.1]nonane
• IUPAC传统名: (1s,5s)-9-methoxy-9-borabicyclo[3.3.1]nonane
• 别名: 8-甲氧基-9-硼杂双环[3.3.1]壬烷; B-甲氧基-9-BBN 溶液; 9-Methoxy-9-borabicyclo[3.3.1]nonane; B-Methoxy-9-BBN solution

登记号

• CAS号: 38050-71-4
• MDL号: MFCD00074759
• PubChem SID: 162245101; 24851744
• PubChem CID: 544964

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2665
• LogD (pH = 7.4): 3.2665
• Log P: 3.2665
• 摩尔折射率: 41.5043 cm^3
• 极化性: 18.543383 Å^3
• 极化表面积: 9.23 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

• 闪点: -14.8 °F; -26 °C
• 密度: 0.716 g/mL at 25 °C

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1993
• 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): 2
• 危险公开号: 11-38-48/20-51/53-62-65-67
• 安全公开号: 36/37-61-62
• GHS危险品标识: GHS02; GHS07; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H225-H304-H315-H336-H361f-H373-H411
• GHS警示性声明: P210-P261-P273-P281-P301 + P310-P331
• RID/ADR: UN 1993 3/PG 2

产品相关信息

• 浓度: 1.0 M in hexanes
• Empirical Formula (Hill Notation): C9H17BO

详细说明

Sigma Aldrich - 196223

包装
100 mL in Sure/Seal™
Application

• Pro-nucleophile and co-catalyst for indium-catalyzed allylations of methyl ethers and carbohydrate derivatives1
• Catalyst for preparation of linear allenes from other allenes2Reactant for:
• Stereoconvergent Suzuki cross-coupling reactions3
• B-alkyl Suzuki-Miyaura cross-coupling reactions4
• Preparation of borabicyclononanyl amino acid complexes for selective treatment of malignant melanoma5
• Asymmetric synthesis of isomerically pure allenyl boranes through insertion and borotropic rearrangement6