1,1,1,5,5,5-hexafluoropentane-2,4-dione

• ChemBase编号: 6563
• 分子式: C5H2F6O2
• 平均质量: 208.0585992
• 单一同位素质量: 207.99589862
• SMILES: C(C(=O)CC(=O)C(F)(F)F)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)C(F)(F)F
• InChI: InChI=1S/C5H2F6O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2
• InChIKey: QAMFBRUWYYMMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,5,5,5-hexafluoropentane-2,4-dione
• IUPAC传统名: hexafluoroacetylacetone
• 别名: 1,1,1,5,5,5-六氟-2,4-戊二酮; 1,1,1,5,5,5-六氟乙酰丙酮; 六氟乙酰丙酮; 1,1,1,5,5,5-六氟代-乙酰丙酮; 1,1,1,5,5,5-Hexafluoro-2,4-pentanedione; 1,1,1,5,5,5-Hexafluoroacetylacetone; Hexafluoroacetylacetone; 1,1,1,5,5,5-Hexafluoropentane-2,4-dione; 1,1,1-Trifluoro-3-(trifluoroacetyl)acetone; 2,4-Dioxo-1,1,1,5,5,5-hexafluoropentane; HFAA; 3H,3H-Hexafluoropentane-2,4-dione; 1,1,1,5,5,5-Hexafluoro-2,4-pentanedione; HEXAFLUOROACETYLACETONE; Hexafluoroacetylacetone; HfacH; 1,1,1,5,5,5-Hexafluoro-2,4-pentanedione; 1,1,1,5,5,5-hexafluoropentane-2,4-dione

登记号

• CAS号: 1522-22-1
• EC号: 216-191-0
• MDL号: MFCD00000426
• Beilstein号: 1790138
• PubChem SID: 24874462; 160969870; 24854157
• PubChem CID: 24874462; 73706
• Chemspider ID: 21106446
• 维基百科标题: Hexafluoroacetylacetone

理论计算性质

• Acid pKa: 5.79265
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4140334
• LogD (pH = 7.4): 0.98620445
• Log P: 2.592791
• 摩尔折射率: 28.1104 cm^3
• 极化性: 10.1684065 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: organic solvents
• 外观: colourless liquid
• 熔点: 41 - 46°C
• 沸点: 69-71°C; 70°C; 70-71 °C(lit.); 70-71°C; 70–71 °C
• 闪点: 32 °C; 32°C; 32°C(89°F); 89.6 °F
• 密度: 1.47 g/ml; 1.47 g/mL; 1.47 g/mL at 25 °C(lit.); 1.470; 1.486
• 折射率: 1.332; 1.3320; 1.3340; n20/D 1.332(lit.); n20/D 1.333
• 疏水性(logP): 0.657

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Flammable/Corrosive/Toxic/Hygroscopic/Store under Argon; Hygroscopic; IRRITANT, HYGROSCOPIC, FLAMMABLE, CORROSIVE
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 2920; UN2920
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 10-20/21/22-34; 10-22-34-37; R:34
• 安全公开号: 23-26-36/37/39-45; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• 欧盟危险识别号(EUHIN): 10
• TSCA收录: true; 是
• GHS危险品标识: GHS02; GHS05; GHS06; GHS07
• GHS警示词: Danger
• 主要危害: toxic
• GHS危险声明: H226-H302-H312-H314-H332; H301-H335-H314-H318-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

产品相关信息

• 纯度: ≥95.0% (GC); 95%; 95+%; 98%; 98+%; 99%
• 级别: purum
• 线性分子式: CF3COCH2COCF3

详细说明

MP Biomedicals - 02157354

1 ml = approx. 1.47 g

MP Biomedicals - 05215528

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC4590

Chelating ligand. See: Russ.Chem.Rev., 50, 180 (1981) for a review of fluorinated beta-diketones.

Sigma Aldrich - 238309

包装
5, 25 g in ampule