(3-fluoro-4-formylphenyl)boronic acid

• ChemBase编号: 32801
• 分子式: C7H6BFO3
• 平均质量: 167.9301432
• 单一同位素质量: 168.03940267
• SMILES: c1(cc(c(cc1)C=O)F)B(O)O
• Canonical SMILES: O=Cc1ccc(cc1F)B(O)O
• InChI: InChI=1S/C7H6BFO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-4,11-12H
• InChIKey: NZNRMUVHUVCIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-fluoro-4-formylphenyl)boronic acid
• IUPAC传统名: 3-fluoro-4-formylphenylboronic acid
• 别名: 3-氟-4-醛基苯硼酸; 3-氟-4-甲酸基苯硼酸; 3-Fluoro-4-formylbenzeneboronic acid 98%; 3-Fluoro-4-formylbenzeneboronic acid; 3-Fluoro-4-formylphenylboronic acid; 3-Fluoro-4-formylphenylboronic acid; 4-(dihydroxyboranyl)-2-fluorobenzaldehyde; 4-Borono-3-fluorobenzaldehyde; 3-Fluoro-4-formylphenylboronic acid; 3-Fluoro-4-formylbenzeneboronic acid

登记号

• CAS号: 248270-25-9
• EC号: 000-000-0
• MDL号: MFCD02093051
• PubChem SID: 160996108; 24878596
• PubChem CID: 2778654

理论计算性质

• Acid pKa: 8.458225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4543247
• LogD (pH = 7.4): 1.4185776
• Log P: 1.4548
• 摩尔折射率: 37.4039 cm^3
• 极化性: 15.178439 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: 240°C; ca 240°C
• 疏水性(logP): 1.214

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; 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: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

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

详细说明

Sigma Aldrich - 542296

Other Notes
含不定量的酸酐
包装
1 g in glass bottle
Application
Reactant for:
• Preparation of MIDA boronates for Suzuki-Miyaura cross-coupling reactions1
• Preparation of pyrazolopyrimidinamine derivatives as tyrosine and phosphinositide kinase inhibitors2