1-bromo-2,4,5-trifluorobenzene

• ChemBase编号: 6532
• 分子式: C6H2BrF3
• 平均质量: 210.9792896
• 单一同位素质量: 209.92919672
• SMILES: Brc1c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(Br)c(cc1F)F
• InChI: InChI=1S/C6H2BrF3/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
• InChIKey: DVTULTINXNWGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-bromo-2,4,5-trifluorobenzene
• IUPAC传统名: 1-bromo-2,4,5-trifluorobenzene
• 别名: 1-溴-2,4,5-三氟苯; 2,4,5-Trifluorobromobenzene; 1-Bromo-2,4,5-trifluorobenzene; 1-Bromo-2,4,5-trifluorobenzene; 1-Bromo-2,4,5-trifluorobenzene 99%; 2,4,5-Trifluorobromobenzene

登记号

• CAS号: 327-52-6
• EC号: 206-318-8
• MDL号: MFCD00000306
• Beilstein号: 1636588
• PubChem SID: 24854904; 160969839
• PubChem CID: 67597

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.1701043
• LogD (pH = 7.4): 3.1701043
• Log P: 3.1701043
• 摩尔折射率: 34.33 cm^3
• 极化性: 12.848011 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: -19 °C(lit.); -19°C; -19°C
• 沸点: 143-144°C; 144 °C(lit.); 144°C
• 闪点: 132.8 °F; 55°C; 55°C(131°F); 56 °C
• 密度: 1.802; 1.802 g/mL at 25 °C(lit.); 1.806
• 折射率: 1.486; 1.4860; n20/D 1.485(lit.)

安全信息

• 保存注意事项: Flammable; IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-36/37/38; 36/37/38
• 安全公开号: 26-36/37/39; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-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
• RID/ADR: UN 1993 3/PG 3

产品相关信息

• 纯度: 98%; 98+%; 99%
• 线性分子式: BrC6H2F3

详细说明

Apollo Scientific Ltd - PC1580

For a study of lithiation under various conditions see: J. Chem. Soc, Perkin., 1,2729 (1995)

Sigma Aldrich - 247979

包装
1, 5 g in glass bottle

参考文献

• Lithiation with LDA occurs selectively at the 3-position, and has been exploited in the synthesis of 8-(trifluoromethyl)-substituted quinolines as antibacterial agents: J. Med. Chem., 35, 361 (1992). For a study of lithiation under various conditions, see: J. Chem. Soc., Perkin 1, 2729 (1995).