[2-(benzyloxy)phenyl]boronic acid

• ChemBase编号: 32625
• 分子式: C13H13BO3
• 平均质量: 228.05152
• 单一同位素质量: 228.09577468
• SMILES: c1(c(cccc1)OCc1ccccc1)B(O)O
• Canonical SMILES: OB(c1ccccc1OCc1ccccc1)O
• InChI: InChI=1S/C13H13BO3/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9,15-16H,10H2
• InChIKey: MCAIDINWZOCYQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(benzyloxy)phenyl]boronic acid
• IUPAC传统名: 2-(benzyloxy)phenylboronic acid
• 别名: 2-苯甲氧基苯硼酸; 2-苄氧基苯硼酸; 2-Benzyloxyphenylboronic acid; 2-Benzyloxybenzeneboronic acid; [2-[(Phenylmethyl)oxy]phenyl]boronic Acid; B-[2-(Phenylmethoxy)phenyl]boronic Acid; 2-Benzyloxyphenylboronic acid; 2-(Benzyloxy)benzeneboronic acid; 2-Benzyloxyphenylborornic acid; 2-(Phenylmethoxy)benzeneboronic acid; 2-(Phenylmethyl)oxyphenylboronic acid; 2-(Benzyloxy)phenylboronic acid

登记号

• CAS号: 190661-29-1
• MDL号: MFCD01632206
• Beilstein号: 7813704
• PubChem SID: 160995932; 24874201
• PubChem CID: 2773253

理论计算性质

• Acid pKa: 8.4153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1631753
• LogD (pH = 7.4): 3.1238806
• Log P: 3.1637
• 摩尔折射率: 61.6793 cm^3
• 极化性: 25.647709 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 105-110 °C(lit.); 105-110°C; 96-99°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT, CORROSIVE
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P280G-P305+P351+P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 96%; 98%
• 线性分子式: C6H5CH2OC6H4B(OH)2

详细说明

Sigma Aldrich - 521337

Other Notes
含不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant for:
• Palladium complex-catalyzed selective hydroxylation1
• Palladium(II)-catalyzed oxidative Heck reactions2
• Metal-free electrophilic fluorination3
• Suzuki-Miyaura cross-coupling reactions4

Toronto Research Chemicals - B287740

Reagent used in the preparation of different kinase inhibitors.