[2-chloro-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase编号: 32678
• 分子式: C7H5BClF3O2
• 平均质量: 224.3726096
• 单一同位素质量: 224.00232214
• SMILES: c1(c(ccc(c1)C(F)(F)F)Cl)B(O)O
• Canonical SMILES: OB(c1cc(ccc1Cl)C(F)(F)F)O
• InChI: InChI=1S/C7H5BClF3O2/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,13-14H
• InChIKey: YVMXEHZEYONARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-chloro-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC传统名: 2-chloro-5-(trifluoromethyl)phenylboronic acid
• 别名: 2-氯-5-(三氟甲基)苯硼酸; 2-Chloro-5-(trifluoromethyl)phenylboronic acid; 2-Chloro-5-(trifluoromethyl)benzeneboronic acid; 2-Chloro-5-(trifluoromethyl)phenylboronic acid; 2-Chloro-5-(trifluoromethyl)benzeneboronic acid; 2-Chloro-5-(trifluoromethyl)benzeneboronic acid; 2-Chloro-5-(trifluoromethyl)phenylboronic acid

登记号

• CAS号: 182344-18-9
• MDL号: MFCD00797335
• PubChem SID: 160995985
• PubChem CID: 2782670

理论计算性质

• Acid pKa: 8.315979
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0399406
• LogD (pH = 7.4): 2.991109
• Log P: 3.0406
• 摩尔折射率: 41.382 cm^3
• 极化性: 16.794407 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

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; 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%; 96%; 98%
• Empirical Formula (Hill Notation): C7H5BClF3O2

详细说明

Sigma Aldrich - 680524

Application
可含有不定量的酸酐。
Reactant for:
• Synthesis of aryl- and hetarylfurocoumarins via Suzuki reaction1
• Synthesis of Et canthinone-3-carboxylates from Et 4-bromo-6-methoxy-1,5-naphthyridine-3-carboxylate via a Pd-catalyzed Suzuki-Miyaura coupling and a Cu-catalyzed amidation reaction2
• Preparation of xanthines via one-pot coupling with diaminouracil3
• Pd-catalyzed Suzuki-Miyaura coupling with 8-bromo-1,5-naphthyridin-2-one4
包装
1, 10 g in glass bottle