{4-[4-(dihydroxyboranyl)phenyl]phenyl}boronic acid

• ChemBase编号: 2355
• 分子式: C12H12B2O4
• 平均质量: 241.84328
• 单一同位素质量: 242.09216966
• SMILES: B(O)(O)c1ccc(cc1)c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)c1ccc(cc1)B(O)O)O
• InChI: InChI=1S/C12H12B2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8,15-18H
• InChIKey: SLHKDOGTVUCXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-(dihydroxyboranyl)phenyl]phenyl}boronic acid
• IUPAC传统名: @4,4'-biphenyldiboronic acid; 4,4'-biphenyldiboronic acid
• 别名: 联苯基-4,4'-二硼酸; 4,4′-亚联苯基二硼酸; 4,4′-联苯基二硼酸; Biphenyl-4,4'-diylbisboronic acid; Biphenyl-4,4'-diboronic acid; 4,4'-Biphenyldiboronic Acid; 4,4′-(Dihydroxyboryl)-1,1′-biphenyl; 4,4′-Biphenylenediboronic acid; 4,4′-Biphenyldiboronic acid

登记号

• CAS号: 4151-80-8
• EC号: 000-000-0
• MDL号: MFCD00151795
• Beilstein号: 2941876
• PubChem SID: 160965806; 46508163; 24869237
• PubChem CID: 2734608

理论计算性质

JChem

• Acid pKa: 8.441313
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.9169056
• LogD (pH = 7.4): 2.879015
• Log P: 2.9174
• 摩尔折射率: 60.2852 cm^3
• 极化性: 27.707808 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.6
• LOG S: -3.76
• 溶解度: 4.18e-02 g/l

分子性质

理化性质

• 熔点: 300 °C (dec.)(lit.); 300(dec.)°C; ca 300°C dec.

安全信息

• 保存注意事项: Irritant/Store under Argon/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: 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%; 98%
• 线性分子式: (HO)2BC6H4C6H4B(OH)2

详细说明

DrugBank - DB02627

Drug information: experimental

Sigma Aldrich - 456799

包装
500 mg in glass bottle
Application
Reactant involved in synthesis of:
• Organic field-effect transistors based on organic semiconductors containing diazaboroles1
• Cycloparaphenylenes via Suzuki coupling2
• 1,3,2-Diazaboroine derivatives for organic thin-film transistor applications3
• Back-to-back coupled 2,6-bis(triazol-1-yl)pyridine molecules4
• Rectangular host via electrochemical reactions with methylaquacobaloxime and diamine5
• Arylboronates from reactions with catechol, dihydroxynaphthalene and diaminobenzenedithiol for use as organic field-effect transistors and light emitting diodes6