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

• ChemBase编号: 142815
• 分子式: C14H11BClF3O3
• 平均质量: 330.4945496
• 单一同位素质量: 330.04418695
• SMILES: B(c1ccccc1COc1cc(ccc1Cl)C(F)(F)F)(O)O
• Canonical SMILES: Clc1ccc(cc1OCc1ccccc1B(O)O)C(F)(F)F
• InChI: InChI=1S/C14H11BClF3O3/c16-12-6-5-10(14(17,18)19)7-13(12)22-8-9-3-1-2-4-11(9)15(20)21/h1-7,20-21H,8H2
• InChIKey: DNZSKCIEUYUZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid
• IUPAC传统名: 2-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenylboronic acid
• 别名: 2-((2′-氯-5′-(三氟甲基)苯氧基)甲基)苯硼酸; 2-((2′-Chloro-5′-(trifluoromethyl)phenoxy)methyl)phenylboronic acid; (2-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenyl)boronic acid

登记号

• CAS号: 849062-11-9
• MDL号: MFCD07369758
• PubChem SID: 24883871; 162237041
• PubChem CID: 16217921

理论计算性质

• Acid pKa: 8.624527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.564176
• LogD (pH = 7.4): 4.5394783
• Log P: 4.5645
• 摩尔折射率: 72.4578 cm^3
• 极化性: 28.690596 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 138-147 °C(lit.)

安全信息

• 德国WGK号: 3
• GHS危险声明: H413

产品相关信息

• 纯度: ≥95%; 95+%
• Empirical Formula (Hill Notation): C14H11BClF3O3

详细说明

Sigma Aldrich - 652245

包装
1, 5 g in glass bottle