(4-methylthiophen-3-yl)boronic acid

• ChemBase编号: 68625
• 分子式: C5H7BO2S
• 平均质量: 141.98388
• 单一同位素质量: 142.02598086
• SMILES: c1c(c(cs1)C)B(O)O
• Canonical SMILES: OB(c1cscc1C)O
• InChI: InChI=1S/C5H7BO2S/c1-4-2-9-3-5(4)6(7)8/h2-3,7-8H,1H3
• InChIKey: LVPFZXKLROORIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methylthiophen-3-yl)boronic acid
• IUPAC传统名: 4-methylthiophen-3-ylboronic acid
• 别名: 4-甲基-3-噻吩硼酸; 4-甲基-3-噻吩基硼酸; 4-Methyl-3-thiopheneboronic acid; 4-Methylthiophene-3-boronic acid; (4-Methylthien-3-yl)boronic acid; (4-Methylthiophen-3-yl)boronic acid; (4-Methylthiophen-3-yl)dihydroxyborane; 4-Methyl-3-thiopheneboronic acid; 4-Methyl-3-thienylboronic acid

登记号

• CAS号: 177735-11-4
• MDL号: MFCD04039882
• PubChem SID: 162034355; 24878602
• PubChem CID: 5083931

理论计算性质

• Acid pKa: 8.393983
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.775849
• LogD (pH = 7.4): 1.7346711
• Log P: 1.7764
• 摩尔折射率: 32.7505 cm^3
• 极化性: 13.983435 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: 138-144 °C(lit.)

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 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: ≥95%; 95+%; 98%
• Empirical Formula (Hill Notation): C5H7BO2S

详细说明

Sigma Aldrich - 542393

Analysis Note
最多可能含 1 当量的水
Other Notes
含不定量的酸酐。
包装
1 g in glass bottle
Application
Reactant for preparation of biologically active molecules:
• Selective sphingosine phosphate receptor antagonists1
• Biarylimidazole derivatives as H+/K+ ATPase inhibitors2
• Benzothienopyrimidinones as inhibitors of human protooncogene proviral insertion site in moloney murine leukemia virus kinases3Used in:
• Synthesis of arene-functionalized fullerenes via rhodium-catalyzed hydroarylation4
• Suzuki cross-coupling reactions5