2-chloro-6-fluorobenzaldehyde

• ChemBase编号: 7667
• 分子式: C7H4ClFO
• 平均质量: 158.5574632
• 单一同位素质量: 157.99347065
• SMILES: c1(c(cccc1F)Cl)C=O
• Canonical SMILES: O=Cc1c(F)cccc1Cl
• InChI: InChI=1S/C7H4ClFO/c8-6-2-1-3-7(9)5(6)4-10/h1-4H
• InChIKey: OACPOWYLLGHGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-fluorobenzaldehyde
• IUPAC传统名: 2-chloro-6-fluorobenzaldehyde
• 别名: 2-氯-6-氟苯甲醛; 2-Chloro-6-fluorobenzaldehyde; 2-Fluoro-6-chlorobenzaldehyde; 2-Fluoro-5-chlorobenzoic Acid; 5-Chloro-2-fluoro-benzoic Acid; 5-Chloro-2-fluorobenzoic Acid; 2-Chloro-6-fluorobenzaldehyde; 2-Chloro-6-fluorobenzaldehyde 97%

登记号

• CAS号: 387-45-1; 394-30-9
• EC号: 206-860-5
• MDL号: MFCD00003306
• Beilstein号: 2245530
• PubChem SID: 160970974; 24854788; 24848497
• PubChem CID: 67847

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4324949
• LogD (pH = 7.4): 2.4324949
• Log P: 2.4324949
• 摩尔折射率: 37.6632 cm^3
• 极化性: 13.868247 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

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 145-147°C; 32-35 °C; 32-35 °C(lit.); 32-39°C; 35-38°C; 35-39°C
• 沸点: 91-93°C/10mm; 91-93°C/10mm
• 闪点: 101°C; 101°C(213°F); 102 °C; 215.6 °F

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38
• 安全公开号: 26-37; 26-37/39
• TSCA收录: true; 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: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥90% (GC); 95%; 97%
• 级别: technical
• 线性分子式: ClC6H3(F)CHO

详细说明

Sigma Aldrich - 141240

包装
25, 100 g in glass bottle

Toronto Research Chemicals - C366285

Used in the synthesis of some new pyridine-2,6-carboxamide-derived Schiff bases as potential antimicrobial agents.

参考文献

• Karthikeyan, M., et al.: Bioorg. Med. Chem., 14, 7482 (2006)
• Fakhr, I., et al.: Arch. Pharm. Chem. Life Sci., 341, 174 (2006)
• Bayrak, H., et al.: Eur. J. Med. Chem., 44, 1057 (2006)