[4-(methylsulfanyl)phenyl]boronic acid

• ChemBase编号: 9739
• 分子式: C7H9BO2S
• 平均质量: 168.02116
• 单一同位素质量: 168.04163093
• SMILES: c1c(ccc(c1)SC)B(O)O
• Canonical SMILES: CSc1ccc(cc1)B(O)O
• InChI: InChI=1S/C7H9BO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
• InChIKey: IVUHTLFKBDDICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(methylsulfanyl)phenyl]boronic acid
• IUPAC传统名: 4-(methylsulfanyl)phenylboronic acid
• 别名: 4-(甲基硫代)苯硼酸; 4-(甲基硫代)苯硼酸; 4-甲硫基苯硼酸; 4-Thioanisoleboronic acid; 4-(methylsulfanyl)phenylboronic acid; 4-(Methylthio)phenylboronic acid; 4-Thioanisoleboronic acid; 4-(Methylthio)benzeneboronic acid; 4-(Methylthio)phenylboronic acid; 4-(Methylsulfanyl)benzeneboronic acid; 4-(Methylsulfanyl)phenylboronic acid; 4-(Methylthio)benzeneboronic acid; 4-(Methylthio)phenylboronic acid; [4-(methylthio)phenyl]boronic acid; Thioanisole-4-boronic acid; 4-(Methylthio)benzeneboronic acid

登记号

• CAS号: 98546-51-1
• MDL号: MFCD00093410
• Beilstein号: 3247219
• PubChem SID: 24869239; 160973046
• PubChem CID: 2733959

理论计算性质

• Acid pKa: 8.762232
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.294864
• LogD (pH = 7.4): 2.2767363
• Log P: 2.2951
• 摩尔折射率: 43.3624 cm^3
• 极化性: 18.417099 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

理化性质

• 熔点: 210-212°C; 210-214 °C(lit.); 210-214°C; ca 208-212°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
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 97%; 98%
• 杂质: <15% anhydride
• 线性分子式: CH3SC6H4B(OH)2

详细说明

Sigma Aldrich - 456802

Other Notes
含不定量的酸酐
包装
1, 5, 25 g in glass bottle
Application
Reactant involved in:
• Suzuki-Miyaura cross coupling reactions1 with 2-aryl-1-bromo-1-nitroethenes2 or alkynyl bromides3
• Addition reactions with naphthyridine N-oxides4
• Oxyarylation of Heck reaction intermediates for synthesis of THF derivatives5
• Sulfoxidation reactions6
• Copper-catalyzed halogenation7