4-fluoro-N-(propan-2-yl)aniline

• ChemBase编号: 169260
• 分子式: C9H12FN
• 平均质量: 153.1966832
• 单一同位素质量: 153.09537761
• SMILES: N(c1ccc(F)cc1)C(C)C
• Canonical SMILES: CC(Nc1ccc(cc1)F)C
• InChI: InChI=1S/C9H12FN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
• InChIKey: RMXBOQCXULAXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(propan-2-yl)aniline
• IUPAC传统名: 4-fluoro-N-isopropylaniline
• 别名: 4-Fluoro-N-(1-methylethyl)benzenamine; N-(4-Fluorophenyl)-N-isopropylamine; N-(4-Fluorophenyl)isopropylamine; N-Isopropyl-4-fluoroaniline; 4-Fluoro-N-isopropylaniline; 4-fluoro-N-(propan-2-yl)aniline

登记号

• CAS号: 70441-63-3
• MDL号: MFCD00270760
• PubChem SID: 162263392
• PubChem CID: 154403

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.1983936
• LogD (pH = 7.4): 2.3596096
• Log P: 2.362109
• 摩尔折射率: 45.6356 cm^3
• 极化性: 16.641232 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.924

产品相关信息

• 纯度: 95%; 95+%; 97%

详细说明

Toronto Research Chemicals - F595890

4-Fluoro-N-isopropylaniline is an intermediate used in the synthesis of Flufenacet, a herbicide.

参考文献

• Metcalf, R., et al.: Agrochemica, 11, 105 (1967)
• Sato, K., et al.: Agric. Biol. Chem., 50, 1831 (1967)
• Malleron, J., et al.: J. Med. Chem., 33, 2744 (1967)