1,1,1-trifluoropentane-2,4-dione

• ChemBase编号: 8106
• 分子式: C5H5F3O2
• 平均质量: 154.0872096
• 单一同位素质量: 154.02416406
• SMILES: C(C(=O)CC(=O)C)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)C
• InChI: InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
• InChIKey: SHXHPUAKLCCLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-trifluoropentane-2,4-dione
• IUPAC传统名: 1,1,1-trifluoropentane-2,4-dione
• 别名: α,α,α-三氟乙酰丙酮; 1,1,1-三氟乙酰丙酮; 1,1,1-三氟-2,4-戊二酮; (Trifluoroacetyl)acetone; 2,4-Dioxo-1,1,1-trifluoropentane; 1,1,1-Trifluoropentane-2,4-dione 99%; α,α,α-Trifluoroacetylacetone; 1,1,1-Trifluoroacetylacetone; 1,1,1-Trifluoro-2,4-pentanedione; ACETYL TRIFLUOROACETONE; 1,1,1-Trifluoro-2,4-pentanedione; 1,1,1-trifluoropentane-2,4-dione; Tfpd-H

登记号

• CAS号: 367-57-7
• EC号: 206-698-5
• MDL号: MFCD00000427
• Beilstein号: 1705177
• PubChem SID: 24889516; 160971413; 24854129
• PubChem CID: 73943

理论计算性质

• Acid pKa: 6.7760987
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4380679
• LogD (pH = 7.4): 0.7451262
• Log P: 1.4604625
• 摩尔折射率: 27.1002 cm^3
• 极化性: 9.897244 Å^3
• 极化表面积: 34.14 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

• 外观: deep brownish-yellow
• 沸点: 105-107 °C(lit.); 105-107°C; 105-107°C; 107°C
• 闪点: 26 °C; 26°C; 26°C(79°F); 78.8 °F
• 密度: 1.27; 1.27 g/ml; 1.27 g/mL at 25 °C(lit.); 1.270; 1.274
• 折射率: 1.3885; 1.3890; n20/D 1.388(lit.); n20/D 1.389
• 疏水性(logP): 0.098

安全信息

• 保存注意事项: Flammable/Harmful/Irritant/Keep Cold; IRRITANT, FLAMMABLE
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1224; UN1224
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-20/21/22; 10-22-36/37/38
• 安全公开号: 26-36/37; 36/37
• TSCA收录: true; 是
• GHS危险品标识: GHS02; GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H302-H312-H332; H301-H315-H319-H335-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280
• 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 1224 3/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 97%; 98%
• 级别: purum
• 线性分子式: CH3COCH2COCF3

详细说明

MP Biomedicals - 05219388

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 235970

General description
储存中颜色可能变深
包装
10, 25 g in glass bottle

参考文献

• Chelating ligand. Review of chemistry of fluorinated ?-diketones: Russ. Chem. Rev., 50, 180 (1981).
• For use in the preparation of trifluoromethyl pyrimidines by reaction with guanidines, see: Synth. Commun., 20, 913 (1990):