3-(1,3-benzothiazol-2-yl)-7-(octadecyloxy)-2H-chromen-2-one

• ChemBase编号: 156214
• 分子式: C34H45NO3S
• 平均质量: 547.791
• 单一同位素质量: 547.31201531
• SMILES: CCCCCCCCCCCCCCCCCCOc1ccc2cc(c(=O)oc2c1)c1nc2ccccc2s1
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)oc(=O)c(c2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C34H45NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-37-28-23-22-27-25-29(34(36)38-31(27)26-28)33-35-30-20-17-18-21-32(30)39-33/h17-18,20-23,25-26H,2-16,19,24H2,1H3
• InChIKey: CJGKLHFROZQZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-7-(octadecyloxy)-2H-chromen-2-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-7-(octadecyloxy)chromen-2-one
• 别名: BOC; 3-(2-Benzothiazolyl)-7-octadecyloxycoumarin

登记号

• CAS号: 161992-82-1
• MDL号: MFCD01862924
• PubChem SID: 162250352
• PubChem CID: 4992323

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 11.359407
• LogD (pH = 7.4): 11.359407
• Log P: 11.359407
• 摩尔折射率: 161.2994 cm^3
• 极化性: 64.53 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: chloroform: soluble; methanol: soluble; toluene: soluble
• 熔点: 135-136 °C(lit.)
• 荧光: λex 390 nm; λem 465 nm in chloroform

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (TLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C34H45NO3S

详细说明

Sigma Aldrich - 12786

Application
3-(2-Benzothiazolyl)-7-octadecyloxycoumarin is a laser dye that is an amphiphilic derivative of coumarin 6. It forms Langmuir-Blodgett flims (i.e., floating layers at the air-water interface) at room temperature. At room temperature the films are amorphous and at low temperatures they are microcrystalline 1,2.