(6-formyl-2H-1,3-benzodioxol-5-yl)boronic acid

• ChemBase编号: 74771
• 分子式: C8H7BO5
• 平均质量: 193.94918
• 单一同位素质量: 194.03865372
• SMILES: O=Cc1cc2c(cc1B(O)O)OCO2
• Canonical SMILES: O=Cc1cc2OCOc2cc1B(O)O
• InChI: InChI=1S/C8H7BO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3,11-12H,4H2
• InChIKey: AKEPUIJBVDGLMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-formyl-2H-1,3-benzodioxol-5-yl)boronic acid
• IUPAC传统名: 6-formyl-2H-1,3-benzodioxol-5-ylboronic acid
• 别名: 2-醛基-4,5-(亚甲基二氧)苯硼酸; (2-甲酰基-4,5-亚甲二氧基)苯基硼酸; 2-Formyl-4,5-(methylenedioxy)benzeneboronic acid; 2-FORMYL-4,5-METHYLENEDIOXYPHENYLBORONIC ACID; 2-Formyl-4,5-(methylenedioxy)benzeneboronic acid; 2-Formyl-4,5-methylenedioxyphenylboronic acid

登记号

• CAS号: 94838-88-7
• MDL号: MFCD01319005
• PubChem SID: 162039689
• PubChem CID: 2773423

理论计算性质

• Acid pKa: 8.35873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99900246
• LogD (pH = 7.4): 0.9545162
• Log P: 0.9996
• 摩尔折射率: 42.9544 cm^3
• 极化性: 17.982943 Å^3
• 极化表面积: 75.99 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

• 熔点: 231-233°C; 231-233°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: ≥95%; 96%; 98%
• Empirical Formula (Hill Notation): C8H7BO5

详细说明

Sigma Aldrich - 717622

包装
1, 5 g in glass bottle
Application
Reactant for:
• Enantioselective preparation of indenamines by cationic palladium complex-catalyzed tandem annulation with alkynes1
• Stereoselective preparation of indenol derivatives via cationic palladium complex-catalyzed diastereoselective tandem annulation2
• Synthesis of oxazoline-substituted potassium organotrifluoroborates3
• Preparation of aristolactam analogs as an antitumor agent4
• Suzuki-Miyaura coupling reactions5
• Suzuki and Negishi cross-coupling reactions6