2-bromo-1,3,5-trimethylbenzene

• ChemBase编号: 84573
• 分子式: C9H11Br
• 平均质量: 199.08764
• 单一同位素质量: 198.00441235
• SMILES: Brc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)Br
• InChI: InChI=1S/C9H11Br/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
• InChIKey: RRTLQRYOJOSPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1,3,5-trimethylbenzene
• IUPAC传统名: 2-bromo-1,3,5-trimethylbenzene
• 别名: 2-溴-1,3,5-三甲基苯; 2-溴均三甲基苯; 2-Bromomesitylene; 2,4,6-Trimethylbromobenzene; 2-Bromo-1,3,5-trimethylbenzene; 2-Bromomesitylene; 2,4,6-Trimethylbromobenzene

登记号

• CAS号: 576-83-0
• EC号: 209-405-9
• MDL号: MFCD00000073
• Beilstein号: 1907245
• PubChem SID: 24891976; 24850496; 162071689
• PubChem CID: 68473

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.282263
• LogD (pH = 7.4): 4.282263
• Log P: 4.282263
• 摩尔折射率: 48.8044 cm^3
• 极化性: 18.336641 Å^3
• 极化表面积: 0.0 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

• 熔点: 2 °C(lit.); 2°C
• 沸点: 224-226°C; 225 °C(lit.)
• 闪点: 204.8 °F; 96 °C; 96°C(204°F)
• 密度: 1.301 g/mL at 25 °C(lit.); 1.322
• 折射率: 1.5520; n20/D 1.552; n20/D 1.552(lit.)

安全信息

• 保存注意事项: Irritant; Light Sensitive
• 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: 23-26-37; 26-36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥98.0% (GC); 97%; 98%; 99%
• 级别: purum
• 线性分子式: 1,3,5-(CH3)3C6H2Br

详细说明

Sigma Aldrich - B71608

包装
25, 100 g in glass bottle

参考文献

• In the presence of Pd catalysts and a base, aryl bromides can act as oxidizing agents for conversion of alcohols to aldehydes and ketones under mild conditions. While bromobenzene is effective for saturated secondary alcohols: Tetrahedron Lett., 1401 (1979), for unsaturated alcohols, arylation competes and 2-bromomesitylene was found to give superior results: Tetrahedron Lett., 22, 1801 (1981); J. Org. Chem., 48, 1286 (1983). See also: J. Org. Chem., 61, 2918 (1996), for a combined desilylation-oxidation technique.