5-bromo-2-fluorobenzaldehyde

• ChemBase编号: 6896
• 分子式: C7H4BrFO
• 平均质量: 203.0084632
• 单一同位素质量: 201.94295497
• SMILES: O=Cc1c(ccc(c1)Br)F
• Canonical SMILES: O=Cc1cc(Br)ccc1F
• InChI: InChI=1S/C7H4BrFO/c8-6-1-2-7(9)5(3-6)4-10/h1-4H
• InChIKey: MMFGGDVQLQQQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-2-fluorobenzaldehyde
• IUPAC传统名: 5-bromo-2-fluorobenzaldehyde
• 别名: 5-溴-2-氟苯甲醛; 5-Bromo-2-fluorobenzaldehyde; 5-Bromo-2-fluorobenzaldehyde; 2-Fluoro-5-bromobenzaldehyde; 2-Fluoro-5-bromobenzaldehyde; 3-Bromo-6-fluorobenzaldehyde; 5-Bromo-2-fluorobenzaldehyde 98%

登记号

• CAS号: 93777-26-5
• EC号: 298-056-6
• MDL号: MFCD00070755
• Beilstein号: 7632798
• PubChem SID: 160970203; 24877622
• PubChem CID: 736327

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.5972028
• LogD (pH = 7.4): 2.5972028
• Log P: 2.5972028
• 摩尔折射率: 40.4812 cm^3
• 极化性: 14.921654 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 23°C
• 沸点: 230 °C(lit.); 230°C; 230°C
• 闪点: 109 °C; 109°C; 109°C(228°F); 228.2 °F
• 密度: 1.71; 1.71 g/mL at 25 °C(lit.); 1.710
• 折射率: 1.57; 1.5700; n20/D 1.57(lit.)

安全信息

• 保存条件: Store at 2-8°C
• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• 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; 26-37
• TSCA收录: false; 否
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: BrC6H3(F)CHO

详细说明

Apollo Scientific Ltd - PC1399G

Store at 2-8°C

Sigma Aldrich - 528870

包装
25 g in glass bottle

Toronto Research Chemicals - B684525

5-Bromo-2-fluorobenzaldehyde is used for the preparation of benzimidazole derivatives as inhibitors of leukotriene production.

参考文献

• Werz, et al.: Expert. Opin. Ther. Patents, 15, 505 (2005)