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

• ChemBase编号: 144646
• 分子式: C3H7BO2
• 平均质量: 85.89748
• 单一同位素质量: 86.05390986
• SMILES: B(/C=C/C)(O)O
• Canonical SMILES: OB(/C=C/C)O
• InChI: InChI=1S/C3H7BO2/c1-2-3-4(5)6/h2-3,5-6H,1H3/b3-2+
• InChIKey: CBMCZKMIOZYAHS-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: [(1E)-prop-1-en-1-yl]boronic acid
• IUPAC传统名: (1E)-prop-1-en-1-ylboronic acid
• 别名: 反丙烯硼酸; (E)-Prop-1-enylboronic acid; (E)-1-Propen-1-ylboronic acid; trans-1-Propeneboronic acid; trans-1-Propenylboronic acid; trans-Propenylboronic acid; trans-1-Propen-1-ylboronic acid; TRANS-1-PROPEN-1-YLBORONIC ACID

登记号

• CAS号: 7547-97-9
• MDL号: MFCD02179501
• PubChem SID: 24880870; 162238858
• PubChem CID: 6157276

理论计算性质

• 摩尔折射率: 20.285 cm^3
• 极化性: 9.238657 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.90988207
• LogD (pH = 7.4): 0.9084757
• Log P: 0.9099
• Acid pKa: 9.881093

分子性质

理化性质

• 熔点: 123-127 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0%; 98%
• 杂质: ~10 wt. % cis-isomer
• 线性分子式: CH3CH=CHB(OH)2

详细说明

Sigma Aldrich - 576638

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Other Notes
含有不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant for:
• Palladium-phosphine-catalyzed Suzuki-Miyaura coupling reactions1,2
• Cu(II)-mediated Ullmann-type coupling3Reactant for preparation of:
• Alkynylphenoxyacetic acids as DP2 receptor antagonists for treatment of allergic inflammatory diseases4
• Tetrahydrobenzothiophenes as conformationally restricted enol-mimic inhibitors of type II dehydroquinase via Paal-Knorr synthesis involving Suzuki coupling5
• Highly substituted benzannulated cyclooctanol derivatives by samarium diiodide-mediated cyclization6
• Stereospecific dienes via nickel-catalyzed three-component reductive coupling with alkynes and enones7
Reactant for
• Palladium-phosphine-catalyzed Suzuki-Miyaura coupling reactions1,2
• Cu(II)-mediated Ullmann-type coupling3
• Palladium-catalyzed Sonogashira cross-coupling7 Reactant for preparation of
• Alkynylphenoxyacetic acids as DP2 receptor antagonists for treatment of allergic inflammatory diseases4
• Tetrahydrobenzothiophenes as conformationally restricted enol-mimic inhibitors of type II dehydroquinase via Paal-Knorr synthesis involving Suzuki coupling5
• Highly substituted benzannulated cyclooctanol derivatives by samarium diiodide-mediated cyclization
• Stereospecific dienes via nickel-catalyzed three-component reductive coupling with alkynes and enones