2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethan-1-one

• ChemBase编号: 97319
• 分子式: C11H11F3O
• 平均质量: 216.1996496
• 单一同位素质量: 216.07619963
• SMILES: O=C(c1c(cc(cc1C)C)C)C(F)(F)F
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C11H11F3O/c1-6-4-7(2)9(8(3)5-6)10(15)11(12,13)14/h4-5H,1-3H3
• InChIKey: VINRTVDNUHIWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethanone
• 别名: 2,2,2-三氟-2',4',6'-三甲基苯乙酮; 2,2,2-Trifluoro-2',4',6'-trimethylacetophenone 97%; 2,2,2-Trifluoro-2′,4′,6′-trimethylacetophenone

登记号

• CAS号: 313-56-4
• MDL号: MFCD00151856
• PubChem SID: 24866338; 162083929
• PubChem CID: 520521

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.203486
• LogD (pH = 7.4): 4.203486
• Log P: 4.203486
• 摩尔折射率: 52.5946 cm^3
• 极化性: 18.650385 Å^3
• 极化表面积: 17.07 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

• 沸点: 70-80 °C/20 mmHg(lit.); 78-80°C/20mm
• 闪点: 170.6 °F; 76°C; 77 °C
• 密度: 1.136; 1.136 g/mL at 25 °C(lit.)
• 折射率: 1.454; n20/D 1.456(lit.)

安全信息

• 保存注意事项: Flammable
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 98%
• 线性分子式: (CH3)3C6H2COCF3

详细说明

Apollo Scientific Ltd - PC4354

J. Org. Chem., 56, 893 (1991): chiral educt reagent produced with high enantioselectivity on treatment with chiral reducing agents

Sigma Aldrich - 420476

包装
1, 5 g in glass bottle