3-chloro-4-fluoroaniline

• ChemBase编号: 7448
• 分子式: C6H5ClFN
• 平均质量: 145.5620032
• 单一同位素质量: 145.00945507
• SMILES: c1(ccc(cc1Cl)N)F
• Canonical SMILES: Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
• InChIKey: YSEMCVGMNUUNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoroaniline
• IUPAC传统名: 3-chloro-4-fluoroaniline
• 别名: 3-氯-4-氟苯胺; 3-Chloro-4-fluoroaniline; 3-Chloro-4-fluoroaniline 98%; 3-Chloro-4-fluoroaniline

登记号

• CAS号: 367-21-5
• EC号: 206-682-8
• MDL号: MFCD00007767
• Beilstein号: 1562786
• PubChem SID: 24853696; 160970755; 24854787; 24869574
• PubChem CID: 9708

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8896115
• LogD (pH = 7.4): 1.8910481
• Log P: 1.8910664
• 摩尔折射率: 35.7796 cm^3
• 极化性: 13.092138 Å^3
• 极化表面积: 26.02 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: 42-44 °C(lit.); 42-47°C; 44-46 °C; 44-47°C; 44-47°C
• 沸点: 227-228 °C(lit.); 227-228°C; 227-230°C
• 闪点: 110 °C; 149°C; 149°C(300°F); 230 °F
• 密度: 1.420

安全信息

• 保存注意事项: TOXIC; Toxic/Irritant/Light Sensitive/Keep Cold
• 欧盟危险性物质标志: 有毒(Toxic) (T); X
• 联合国危险货物编号: 2811; UN2811
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 20/21/22-33-36/38; 23/24/25-33
• 安全公开号: 26-28-36/37; 36/37/39-45
• TSCA收录: true; 是
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H311-H331-H373; H311-H302-H332-H315-H319-H373
• GHS警示性声明: P260-P305+P351+P338-P361-P302+P352-P405-P501A; P261-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

产品相关信息

• 纯度: ≥99.0% (GC); 98%; 98+%
• 级别: analytical standard, for environmental analysis; purum
• 线性分子式: ClC6H3(F)NH2

详细说明

Apollo Scientific Ltd - PC1820

Intermediate for the synthesis of quinoline antibiotic norfloxacin. For an efficient synthesis see: J. Chem. Soc., Chem. Comm., 1339 (1995)

Sigma Aldrich - 228583

包装
25, 100 g in glass bottle

参考文献

• Reaction with triethyl orthoformate, catalyzed by sulfuric acid, to give the N-ethyl-N-formyl derivative (method as Org. Synth. Coll., 4, 420 (1963)), is the first step in a short and efficient strategy for the synthesis of the quinoline antibiotic norfloxacin: J. Chem. Soc., Chem. Commun., 1319 (1995).