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

• ChemBase编号: 69615
• 分子式: C9H13BO3
• 平均质量: 180.00872
• 单一同位素质量: 180.09577468
• SMILES: c1(cc(ccc1)OC(C)C)B(O)O
• Canonical SMILES: CC(Oc1cccc(c1)B(O)O)C
• InChI: InChI=1S/C9H13BO3/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7,11-12H,1-2H3
• InChIKey: UKZVUHVNTYDSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(propan-2-yloxy)phenyl]boronic acid
• IUPAC传统名: 3-isopropoxyphenylboronic acid
• 别名: 3-异丙氧基苯硼酸; 3-Isopropoxyphenylboronic acid; (3-Isopropoxyphenyl)boronic acid; 3-[(Prop-2-yl)oxy]benzeneboronic acid; 3-Isopropoxybenzeneboronic acid 97%; 3-(1-Methylethoxy)phenylboronic acid; 3-(1-Methylethyl)oxyphenylboronic acid; 3-Isopropoxybenzeneboronic acid; 3-Isopropoxyphenylboronic acid

登记号

• CAS号: 216485-86-8
• MDL号: MFCD03701512
• PubChem SID: 24878604; 162035341
• PubChem CID: 5083932

理论计算性质

• Acid pKa: 8.654652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1423976
• LogD (pH = 7.4): 2.1193109
• Log P: 2.1427
• 摩尔折射率: 46.2341 cm^3
• 极化性: 19.73153 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

分子性质

理化性质

• 熔点: 76-81 °C(lit.); 76-81°C
• 沸点: 199°C
• 闪点: 110 °C; 110°C; 230 °F
• 密度: 1.075

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 95+%; 97%; 98%
• 线性分子式: (CH3)2CHOC6H4B(OH)2

详细说明

Sigma Aldrich - 542458

Other Notes
含不定量的酸酐
包装
1, 10 g in glass bottle
Application
Reactant for synthesis of:
• Heteroaryl benzylureas with glycogen synthase kinase 3 (GSK-3) inhibitory activity1
• Modulators of survival motor neuron (SMN) protein2
• Inhibitors of cholesteryl ester transfer protein (CETP)3
• Selective sphingosine-1-phosphate receptor subtype-1 agonists4
• Cytotoxic open lactone analogs of Lamellarin D5