2-methyl-1,3-benzothiazole

• ChemBase编号: 140203
• 分子式: C8H7NS
• 平均质量: 149.21288
• 单一同位素质量: 149.02992023
• SMILES: Cc1nc2ccccc2s1
• Canonical SMILES: Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
• InChIKey: DXYYSGDWQCSKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1,3-benzothiazole
• IUPAC传统名: 2-methylbenzothiazole
• 别名: 2-甲基苯并噻唑; 2-Methylbenzothiazole; 2-Methylbenzothiazole

登记号

• CAS号: 120-75-2
• EC号: 204-423-3
• MDL号: MFCD00005794
• Beilstein号: 112427
• PubChem SID: 24847071; 162234447
• PubChem CID: 8446

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2353163
• LogD (pH = 7.4): 2.236521
• Log P: 2.2365365
• 摩尔折射率: 41.5694 cm^3
• 极化性: 17.398699 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: slightly yellow
• 熔点: 11-14 °C(lit.); 12-14°C
• 沸点: 237-238°C; 238 °C(lit.)
• 闪点: 102 °C; 102°C(215°F); 215.6 °F
• 密度: 1.173; 1.173 g/mL at 25 °C(lit.)
• 折射率: 1.6160; n20/D 1.617; n20/D 1.617(lit.)

安全信息

• RTECS编号: DL5600000
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥98.0% (GC); 98%; 98+%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C8H7NS

详细说明

Sigma Aldrich - 112143

包装
25, 100 g in glass bottle
Application
用于合成聚碳菁1、噻菁2,3染料以及(芳呋喃基)苯并噻唑的试剂。3,4

参考文献

• Lithiation occurs at the methyl group. The sequence shown was developed by Corey as an efficient olefination method for carbonyl groups. The resulting vinylbenzothiazoles undergo Michael additions and a variety of other chemical transformations: Tetrahedron Lett., 5, 9, 13 (1978):