(3-chloro-4-methylphenyl)boronic acid

• ChemBase编号: 32790
• 分子式: C7H8BClO2
• 平均质量: 170.40122
• 单一同位素质量: 170.03058758
• SMILES: c1(cc(c(cc1)C)Cl)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)Cl)C)O
• InChI: InChI=1S/C7H8BClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
• InChIKey: YTJUYWRCAZWVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-chloro-4-methylphenyl)boronic acid
• IUPAC传统名: 3-chloro-4-methylphenylboronic acid
• 别名: 3-氯-4-甲基苯硼酸; 3-氯-4-甲苯硼酸; 3-Chloro-4-methylbenzeneboronic acid; 3-Chloro-4-methylphenylboronic acid; 3-Chloro-4-methylphenylboronic acid; 3-Chloro-4-methylphenylboronic acid; 3-Chloro-p-tolylboronic acid; 3-Chloro-4-methylbenzeneboronic acid

登记号

• CAS号: 175883-63-3
• MDL号: MFCD04039010
• PubChem SID: 160996097; 24885574
• PubChem CID: 3854610

理论计算性质

• Acid pKa: 8.768759
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6247675
• LogD (pH = 7.4): 2.6069045
• Log P: 2.625
• 摩尔折射率: 40.4495 cm^3
• 极化性: 17.171875 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

分子性质

理化性质

• 熔点: 224-230°C; 228-232 °C

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: 26-37
• 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

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C7H8BClO2

详细说明

Sigma Aldrich - 680559

General description
可含有不定量的酸酐。
包装
1, 10 g in glass bottle
Application
Reactant involved in:
• Intromolecular aromatic carbenoid insertion for the synthesis of fluorenes1
• Synthesis of biaryl amides with muscarinic acetylcholine receptor subtype M1 agonistic activity2
• Preparation of borinic acid picolinate esters for use against cutaneous diseases3
• Synthesis of TRPV1 antagonists as treatment for chronic pain4