2-bromo-1,4-dimethylbenzene

• ChemBase编号: 69861
• 分子式: C8H9Br
• 平均质量: 185.06106
• 单一同位素质量: 183.98876229
• SMILES: c1(c(ccc(c1)C)C)Br
• Canonical SMILES: Cc1ccc(c(c1)Br)C
• InChI: InChI=1S/C8H9Br/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
• InChIKey: QXISTPDUYKNPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1,4-dimethylbenzene
• IUPAC传统名: benzene, 2-bromo-1,4-dimethyl-
• 别名: 2-溴-对二甲苯; 2-溴-1,4-二甲苯; 2-溴对二甲苯; 1-Bromo-2,5-dimethylbenzene; 2,5-Dimethylbromobenzene; 2-Bromo-p-xylene; 2-Bromo-1,4-dimethylbenzene; 2-Bromo-1,4-dimethylbenzene; 2,5-Dimethylbromobenzene; 2-Bromo-p-xylene

登记号

• CAS号: 553-94-6
• EC号: 209-055-7
• MDL号: MFCD00000074
• Beilstein号: 2040350
• PubChem SID: 162035586; 24850203
• PubChem CID: 11121

理论计算性质

• LogD (pH = 7.4): 3.7688413
• Log P: 3.7688413
• 摩尔折射率: 43.7632 cm^3
• 极化性: 16.583996 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
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.7688413

分子性质

理化性质

• 熔点: 9-10 °C(lit.); 9-10°C
• 沸点: 199-201 °C(lit.); 199-201°C
• 闪点: 174.2 °F; 79 °C; 79°C(174°F)
• 密度: 1.34 g/mL at 25 °C(lit.); 1.347
• 折射率: 1.5510; n20/D 1.550(lit.)

安全信息

• 保存注意事项: 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: 26-36/37/39; 26-37
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• 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: 95+%; 97%; 98%; 98+%; 99%
• 线性分子式: (CH3)2C6H3Br

详细说明

MP Biomedicals - 05202201

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 167266

包装
5, 25, 100 g in glass bottle

参考文献

• In the presence of sodamide, undergoes displacement by nucleophiles, e.g. the anions of secondary amines, by a benzyne mechanism, to give dialkylamino derivatives in high yield: J. Org. Chem., 48, 4397 (1983).