[4-(propan-2-yloxy)phenyl]boronic acid

• ChemBase编号: 32877
• 分子式: C9H13BO3
• 平均质量: 180.00872
• 单一同位素质量: 180.09577468
• SMILES: c1(ccc(cc1)OC(C)C)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)OC(C)C)O
• InChI: InChI=1S/C9H13BO3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3
• InChIKey: CJUHQADBFQRIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(propan-2-yloxy)phenyl]boronic acid
• IUPAC传统名: 4-isopropoxyphenylboronic acid
• 别名: 4-异丙氧基苯硼酸; 4-Isopropoxyphenylboronic acid; 4-Isopropoxylphenylboronic acid; (4-isopropoxyphenyl)boronic acid; 1-Borono-4-isopropoxybenzene; 4-Isopropoxybenzeneboronic acid; 4-(1-Methylethoxy)phenylboronic acid; 4-Isopropoxybenzeneboronic acid; 4-Isopropyloxyphenylboronic acid; 4-Isopropoxyphenylboronic acid

登记号

• CAS号: 153624-46-5
• MDL号: MFCD03427051
• PubChem SID: 160996184; 24878606
• PubChem CID: 3698726

理论计算性质

• LogD (pH = 5.5): 2.1425188
• LogD (pH = 7.4): 2.1285388
• Log P: 2.1427
• 摩尔折射率: 46.2341 cm^3
• 极化性: 19.731148 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.877205
• 质子受体: 3
• 质子供体: 2

分子性质

安全信息

• 保存注意事项: IRRITANT; 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

产品相关信息

• 纯度: 98%
• 线性分子式: C6H4OCH(CH3)2B(OH)2

详细说明

Sigma Aldrich - 542474

General description
含不定量的酸酐
包装
1, 10 g in glass bottle
Application
Reactant for:
• Microwave-mediated click-chemistry synthesis of glyco-porphyrin derivatives with in vitro photo-cytotoxicity for application in photodynamic therapy1
• Palladium-catalyzed oxidative cross-coupling reactions2
• Ruthenium-catalyzed hydrogenation reactions3
• Stereoselective rhodium-catalyzed arylation4
• Palladium acetate catalyzed C-glycosidation5