(5-methylthiophen-2-yl)boronic acid

• ChemBase编号: 8384
• 分子式: C5H7BO2S
• 平均质量: 141.98388
• 单一同位素质量: 142.02598086
• SMILES: c1(ccc(s1)C)B(O)O
• Canonical SMILES: OB(c1ccc(s1)C)O
• InChI: InChI=1S/C5H7BO2S/c1-4-2-3-5(9-4)6(7)8/h2-3,7-8H,1H3
• InChIKey: NRIYPIBRPGAWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methylthiophen-2-yl)boronic acid
• IUPAC传统名: 5-methylthiophen-2-ylboronic acid
• 别名: 5-甲基-2-噻吩硼酸; 5-甲基-2-噻吩基硼酸; 5-甲基噻酚-2-硼酸; (5-methyl-2-thienyl)boronic acid; (5-Methylthien-2-yl)boronic acid; (5-Methylthiophen-2-yl)dihydroxyborane; 2-Methylthienyl-5-boronic acid; 2-Methylthiophene-5-boronic acid; 5-Methyl-2-thiopheneboronic acid; 5-Methyl-2-thienylboronic acid; 5-Methylthiophene-2-boronic acid; 5-Methylthiophene-2-boronic acid

登记号

• CAS号: 162607-20-7
• EC号: 000-000-0
• MDL号: MFCD01318166
• Beilstein号: 7019569
• PubChem SID: 24873614; 160971691
• PubChem CID: 2734374

理论计算性质

• Acid pKa: 8.117793
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8530599
• LogD (pH = 7.4): 1.7783521
• Log P: 1.8541
• 摩尔折射率: 31.9255 cm^3
• 极化性: 13.985137 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: 161.5-166.5 °C(lit.); ca 160°C dec.

安全信息

• 保存注意事项: Irritant; 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
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C5H7BO2S

详细说明

Sigma Aldrich - 512192

Other Notes
含不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant for:
• Suzuki-Miyaura cross-coupling reactions1,2