2,2,2-trifluoro-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 141154
• 分子式: C7H10F3NO
• 平均质量: 181.1556096
• 单一同位素质量: 181.07144861
• SMILES: C1CCN(CC1)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C7H10F3NO/c8-7(9,10)6(12)11-4-2-1-3-5-11/h1-5H2
• InChIKey: BCJUMGSHTLYECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-(piperidin-1-yl)ethanone
• 别名: 1-三氟乙酰基哌啶; 2,2,2-Trifluoro-1-(piperidin-1-yl)ethanone; 1-Trifluoroacetyl piperidine; N-Trifluoroacetyl Piperidine

登记号

• CAS号: 340-07-8
• MDL号: MFCD00466213
• PubChem SID: 162235389; 24885744
• PubChem CID: 5181830

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.3997586
• LogD (pH = 7.4): 1.3997586
• Log P: 1.3997586
• 摩尔折射率: 37.4115 cm^3
• 极化性: 13.665692 Å^3
• 极化表面积: 20.31 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: Chloroform; Ether
• 外观: Light Yellow Oil
• 闪点: 168.8 °F; 76 °C
• 密度: 1.226 g/mL at 25 °C
• 折射率: n20/D 1.4171

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2810
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-50
• 安全公开号: 45-61
• GHS危险品标识: GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H300-H319-H400
• GHS警示性声明: P264-P273-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C7H10F3NO

详细说明

Sigma Aldrich - 683035

包装
5, 25 g in glass bottle
Application
Reactant for synthesis of:
• Photoreactive probes that differentiate the binding sites of noncompetitive GABA receptor antagonists1
• Photoactive a-mannosides and mannosyl peptides2
• Inactivators of human cytochrome P450 2B63
• Photoaffinity labeled fusidic acid analogues4
• Hydroxyamides as anticonvulsants5
• ET-18-OCH3 with antiproliferative properties6