{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}boronic acid

• ChemBase编号: 8520
• 分子式: C12H9BO2S
• 平均质量: 228.07466
• 单一同位素质量: 228.04163093
• SMILES: c12c3c(sc1c(ccc2)B(O)O)cccc3
• Canonical SMILES: OB(c1cccc2c1sc1c2cccc1)O
• InChI: InChI=1S/C12H9BO2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7,14-15H
• InChIKey: GOXNHPQCCUVWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}boronic acid; {8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}boronic acid
• IUPAC传统名: 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylboronic acid; 8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-ylboronic acid
• 别名: 4-二苯并噻吩硼酸; 二苯并噻吩-4-硼酸; 4-Dibenzothiopheneboronic acid; dibenzo[b,d]thien-4-ylboronic acid; 4-Dibenzothiopheneboronic acid; 4-Dibenzothienylboronic acid; Dibenzothiophene-4-boronic acid; Dibenzothiophene-4-boronic acid

登记号

• CAS号: 108847-20-7
• MDL号: MFCD01318182
• Beilstein号: 197863
• PubChem SID: 160971827; 24873315
• PubChem CID: 2734329

理论计算性质

• Acid pKa: 8.396179
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4614518
• LogD (pH = 7.4): 3.4204686
• Log P: 3.462
• 摩尔折射率: 60.1779 cm^3
• 极化性: 27.298311 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

• 熔点: >300°C; 327-330 °C(lit.); 327-330°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: ≥95.0%; 95%; 95+%
• Empirical Formula (Hill Notation): C12H9BO2S

详细说明

Sigma Aldrich - 499986

Other Notes
含有不定量的酸酐
包装
1, 5 g in glass bottle