1,4-bis(bromomethyl)benzene

• ChemBase编号: 73358
• 分子式: C8H8Br2
• 平均质量: 263.95712
• 单一同位素质量: 261.89927426
• SMILES: BrCc1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)CBr
• InChI: InChI=1S/C8H8Br2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6H2
• InChIKey: RBZMSGOBSOCYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-bis(bromomethyl)benzene
• IUPAC传统名: benzene, 1,4-bis(bromomethyl)-
• 别名: 1,4-二(溴甲基)苯; 二溴对二甲苯; α,α′-二溴-对二甲苯; 二溴对亚二甲苯; 1,4-Bis(bromomethyl)benzene; α,α′-Dibromo-p-xylene; alpha,alpha'-Dibromo-p-xylene; p-Xylylene dibromide; 1,4-Bis(bromomethyl)benzene; 1,4-Xylylene Dibromide; 4-Bromomethylbenzyl Bromide; p-Xylylene Bromide; NSC 6226; 1,4-Di(bromomethyl)benzene; p-Xylylene dibromide

登记号

• CAS号: 623-24-5
• EC号: 210-781-1
• MDL号: MFCD00000182
• Beilstein号: 1100019
• PubChem SID: 24893876; 24861248; 162038278
• PubChem CID: 69335

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.5187206
• LogD (pH = 7.4): 3.5187206
• Log P: 3.5187206
• 摩尔折射率: 51.7588 cm^3
• 极化性: 19.559984 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 143-145 °C(lit.); 144-148°C; 145-147°C
• 沸点: 156°C/23mm; 245 °C(lit.); 245°C
• 密度: 1.51; 2.012
• 折射率: 1.614

安全信息

• 保存注意事项: Toxic/Corrosive/Harmful/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3448; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3448 6.1/PG 2

产品相关信息

• 纯度: ≥98.0% (GC); 97%
• 级别: purum
• 线性分子式: C6H4(CH2Br)2

详细说明

Sigma Aldrich - D44804

包装
5, 25, 100 g in glass bottle

参考文献

• Reductive coupling has been used in a relatively high-yielding route to [2,2]-p-cyclophanes: Chem. Lett., 13 (1989); J. Chem. Soc., Perkin 1, 2029 (1991). Used in template-directed synthesis of rigid cyclophane receptor: Synlett, 462 (1991). For use in rotaxane synthesis, see: Synlett, 8975 (1992).