{8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid

• ChemBase编号: 69204
• 分子式: C12H9BO2S
• 平均质量: 228.07466
• 单一同位素质量: 228.04163093
• SMILES: c12c(c3c(s1)cccc3)cc(cc2)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1)c1ccccc1s2)O
• InChI: InChI=1S/C12H9BO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7,14-15H
• InChIKey: CSLSCVHILGCSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid; {8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl}boronic acid; {8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid
• IUPAC传统名: 8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylboronic acid; 8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ylboronic acid; 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylboronic acid
• 别名: dibenzo[b,d]thien-2-ylboronic acid; Dibenzo[b,d]thiophen-2-ylboronic acid; Dibenzothiophen-2-yl-dihydroxy-borane

登记号

• CAS号: 668983-97-9
• MDL号: MFCD01318982
• PubChem SID: 162034933
• PubChem CID: 2794660

理论计算性质

• Acid pKa: 8.730662
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4617462
• LogD (pH = 7.4): 3.4422822
• Log P: 3.462
• 摩尔折射率: 60.1779 cm^3
• 极化性: 27.294353 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

• 分配系数: 4.09

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%