3-chloro-4-[(3-fluorophenyl)methoxy]aniline

• ChemBase编号: 70764
• 分子式: C13H11ClFNO
• 平均质量: 251.6839432
• 单一同位素质量: 251.05131988
• SMILES: Nc1cc(c(cc1)OCc1cc(ccc1)F)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
• InChI: InChI=1S/C13H11ClFNO/c14-12-7-11(16)4-5-13(12)17-8-9-2-1-3-10(15)6-9/h1-7H,8,16H2
• InChIKey: AYPFEYDGZDPAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(3-fluorophenyl)methoxy]aniline
• IUPAC传统名: 3-chloro-4-[(3-fluorophenyl)methoxy]aniline
• 别名: 3-Chloro-4-[(3-fluorophenyl)methoxy]benzenamine; 3-Chloro-4-[(3-fluorobenzyl)oxy]aniline; 3-Chloro-4-[(3-fluorophenyl)methoxy]aniline; 4-(3-Fluorobenzyloxy)-3-chloroaniline; [3-Chloro-4-(3-fluorobenzyloxy)phenyl]amine; 3-Chloro-4-(3-fluorobenzyloxy)aniline; 3-Chloro-4-((3-fluorobenzyl)oxy)aniline; 3-Chloro-4-[(3-fluorobenzyl)oxy]aniline; 4-(3-fluorobenzyloxy)-3-chlorobenzenamine

登记号

• CAS号: 202197-26-0
• MDL号: MFCD06809822
• PubChem SID: 162036475
• PubChem CID: 7059263

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4392445
• LogD (pH = 7.4): 3.4576287
• Log P: 3.4578683
• 摩尔折射率: 66.8554 cm^3
• 极化性: 25.134842 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Tan Solid
• 熔点: 79 - 81°C; 80-82°C
• 疏水性(logP): 3.526

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 98%

详细说明

Toronto Research Chemicals - C377650

3-Chloro-4-(3-fluorobenzyloxy)aniline is an intermediate in the synthesis of Lapatinib (L175800).

参考文献

• Petrov, K., et al.: Bioorg. Med. Chem. Lett., 16, 4686 (2006)