[4-fluoro-2-(trifluoromethyl)phenyl]methanamine

• ChemBase编号: 7076
• 分子式: C8H7F4N
• 平均质量: 193.1414928
• 单一同位素质量: 193.05146211
• SMILES: c1c(cc(c(c1)CN)C(F)(F)F)F
• Canonical SMILES: NCc1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C8H7F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H,4,13H2
• InChIKey: BLQGRYYLPWCHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-fluoro-2-(trifluoromethyl)phenyl]methanamine
• IUPAC传统名: [4-fluoro-2-(trifluoromethyl)phenyl]methanamine
• 别名: 4-氟-2-三氟甲基苄胺; 4-fluoro-2-trifluoromethylbenzyl amine; [4-Fluoro-2-(trifluoromethyl)benzyl]amine; [[4-Fluoro-2-(trifluoromethyl)phenyl]methyl]amine; 4-Fluoro-2-(trifluoromethyl)benzenemethanamine; 4-Fluoro-2-(trifluoromethyl)benzylamine; 4-Fluoro-2-(trifluoromethyl)benzylamine; 1-[4-fluoro-2-(trifluoromethyl)phenyl]methanamine; 4-Fluoro-2-(trifluoromethyl)benzylamine 97%

登记号

• CAS号: 202522-22-3
• MDL号: MFCD00061164
• PubChem SID: 160970383
• PubChem CID: 2734878

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.82200044
• LogD (pH = 7.4): 0.37263218
• Log P: 2.1195648
• 摩尔折射率: 40.7215 cm^3
• 极化性: 14.669819 Å^3
• 极化表面积: 26.02 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

• 折射率: 1.453; 1.4530
• 疏水性(logP): 2.12

安全信息

• 保存注意事项: Air Sensitive; Corrosive/Store under nitrogen; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN2735
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34
• 安全公开号: 20-23-26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: 95%; 97%

详细说明

Toronto Research Chemicals - F595960

Used for preparation of heterocycle-substituted amide derivatives as ACAT inhibitors for pharmaceuticals compositions.

参考文献

• Kinney, et al.: J. Med. Chem., 35, 4720 (1992)
• Cerecetto, H., et al.: J. Agric. Food Chem., 48, 2995 (1992)