(2-phenylethyl)boronic acid

• ChemBase编号: 1730
• 分子式: C8H11BO2
• 平均质量: 149.98274
• 单一同位素质量: 150.08520999
• SMILES: OB(O)CCc1ccccc1
• Canonical SMILES: OB(CCc1ccccc1)O
• InChI: InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
• InChIKey: VPRUMANMDWQMNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-phenylethyl)boronic acid
• IUPAC传统名: phenylethane boronic acid; PEBA
• 别名: 苯乙基硼酸; 2-苯基乙基硼酸; Phenylethane Boronic Acid; 2-Phenylethylboronic acid; 2-Phenylethaneboronic acid; Phenethylboronic acid; Phenethylboronic acid; 2-Phenylethylboronic acid; PHENETHYLBORONIC ACID

登记号

• CAS号: 34420-17-2
• MDL号: MFCD01631226
• PubChem SID: 24881217; 160965186; 46505107
• PubChem CID: 65389

理论计算性质

JChem

• Acid pKa: 8.841407
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9916033
• LogD (pH = 7.4): 1.976446
• Log P: 1.9918
• 摩尔折射率: 40.2055 cm^3
• 极化性: 17.161442 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.42
• LOG S: -1.92
• 溶解度: 1.82e+00 g/l

分子性质

理化性质

• 熔点: 76-81 °C(lit.); 82-84°C; 82-84°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 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: 26-37-60
• 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-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: C6H5CH2CH2B(OH)2

详细说明

DrugBank - DB01963

Drug information: experimental

Sigma Aldrich - 588423

Other Notes
含有不定量的酸酐
包装
1, 10 g in glass bottle
Application
Reactant involved in:
• Suzuki-Miyaura cross-coupling reactions1
• Reactions with α-diazocarbonyl compounds2
• C-H functionalization of quinones3
• Cross-coupling with aromatic amines4
• Arylation and alkylation of diphenylisoxazole5Reactant used in studies of the stability of boronic esters to hydrolysis6