[(1E)-pent-1-en-1-yl]boronic acid

• ChemBase编号: 74811
• 分子式: C5H11BO2
• 平均质量: 113.95064
• 单一同位素质量: 114.08520999
• SMILES: B(/C=C/CCC)(O)O
• Canonical SMILES: CCC/C=C/B(O)O
• InChI: InChI=1S/C5H11BO2/c1-2-3-4-5-6(7)8/h4-5,7-8H,2-3H2,1H3
• InChIKey: SYKWJOZHNDPWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1E)-pent-1-en-1-yl]boronic acid; (pent-1-en-1-yl)boronic acid
• IUPAC传统名: (1E)-pent-1-en-1-ylboronic acid; pent-1-en-1-ylboronic acid
• 别名: 1-戊烯基硼酸; 1-Pentenylboronic acid; (1E)-(Pent-1-en-1-yl)boronic acid; 1-Pentenylboronic acid; 1-Penten-1-ylboronic acid; 1-PENTENYLBORONIC ACID

登记号

• CAS号: 59239-44-0; 104376-24-1
• EC号: 000-000-0
• MDL号: MFCD01074677
• Beilstein号: 2038297
• PubChem SID: 24880927; 162039729
• PubChem CID: 5702651

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7024819
• LogD (pH = 7.4): 1.7010614
• Log P: 1.7025
• 摩尔折射率: 29.487 cm^3
• 极化性: 12.92032 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
• Acid pKa: 9.876747

分子性质

理化性质

• 熔点: 100-105 °C(lit.); 79-81°C

安全信息

• 保存注意事项: Irritant/Keep Cold/Store under Argon
• 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: 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: 98%
• Empirical Formula (Hill Notation): C5H11BO2

详细说明

Sigma Aldrich - 578452

包装
1, 5 g in glass bottle
Application
Reactant for:
• Synthesis of 8-alkenylborondipyrromethene dyes via Liebeskind-Srogl cross-coupling starting from 8-thiomethyl-substituted BODIPY1
• Rhodium and palladium catalyzed substitution reactions with enyne acetates and carbonates2
• Halogenation and protodeauration reactions of organogold phosphine complexes3
• Lewis acid catalyzed Nazarov reaction4
• Palladium-catalyzed tandem intramolecular C-N and intermolecular Suzuki coupling process5,6