(4-fluoro-3-formylphenyl)boronic acid

• ChemBase编号: 22385
• 分子式: C7H6BFO3
• 平均质量: 167.9301432
• 单一同位素质量: 168.03940267
• SMILES: c1c(c(cc(c1)B(O)O)C=O)F
• Canonical SMILES: O=Cc1cc(ccc1F)B(O)O
• InChI: InChI=1S/C7H6BFO3/c9-7-2-1-6(8(11)12)3-5(7)4-10/h1-4,11-12H
• InChIKey: YABSTJQEBSKPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-fluoro-3-formylphenyl)boronic acid
• IUPAC传统名: 4-fluoro-3-formylphenylboronic acid
• 别名: 4-氟-3-醛基苯硼酸; 4-氟-3-甲酰基苯硼酸; 4-Fluoro-3-formylbenzeneboronic acid; 4-Fluoro-3-formylbenzeneboronic acid 98%; 4-Fluoro-3-formylphenylboronic acid; 5-Borono-2-fluorobenzaldehyde; 4-Fluoro-3-formylphenylboronic acid; 4-Fluoro-3-formylbenzeneboronic acid; 4-FLUORO-3-FORMYLPHENYLBORONIC ACID

登记号

• CAS号: 374538-01-9
• EC号: 000-000-0
• MDL号: MFCD02093074
• Beilstein号: 9046762
• PubChem SID: 160985692
• PubChem CID: 2778651

理论计算性质

• Acid pKa: 8.685606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4545184
• LogD (pH = 7.4): 1.4329804
• Log P: 1.4548
• 摩尔折射率: 37.4039 cm^3
• 极化性: 15.177012 Å^3
• 极化表面积: 57.53 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: 132-134°C; 215-220 °C; 215-220°C; ca 240°C

安全信息

• 保存注意事项: Air Sensitive; IRRITANT, AIR SENSITIVE; Irritant/Keep Cold
• 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-P305+P351+P338-P302+P352-P321-P405-P501A
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C7H6BFO3

详细说明

Sigma Aldrich - 683825

包装
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of arylmethylpyrrolidinylmethanols and amine derivatives via reaction with MIDA, followed by Suzuki reaction with halides or amination with amines1
• Preparation of N-(biarylsulfonyl) a-amino acids as MMP-12 inhibitors using a genetic algorithm2
• Preparation of para-substituted formylarylboronic esters for regioselective Suzuki-Miyaura cross-coupling with bromobenzene3