4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione

• ChemBase编号: 4341
• 分子式: C8H5F3O2S
• 平均质量: 222.1843096
• 单一同位素质量: 221.99623506
• SMILES: FC(F)(F)C(=O)CC(=O)c1cccs1
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)c1cccs1
• InChI: InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
• InChIKey: TXBBUSUXYMIVOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione
• IUPAC传统名: thenoyltrifluoroacetone
• 别名: 1-(2-噻吩甲酰)-3,3,3-三氟丙酮; 4,4,4-三氟-1-(2-噻吩基)-1,3-丁二酮; 2-噻吩甲酰三氟丙酮; 1-Thienyl-4,4,4-trifluoro-1,3-butanedione; 1-(2-Thenoyl)-3,3,3-trifluoroacetone; 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione; TTA (extractant); TTB; 4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedione; 2-Thenoyltrifluoroacetone; 2-Thenoyltrifluoroacetone; 2-(3-Oxo-4,4,4-trifluorobutanoyl)thiophene; 2,4-Dioxo-4-(thien-2-yl)-1,1,1-trifluorobutane; 1-(Thien-2-yl)-4,4,4-trifluorobutane-1,3-dione; 4,4,4-Trifluoro-1[2-thienyl]-1,3-butanedione; 2-Thenoyltrifluoroacetone; .alpha.-Thenoyltrifluoroacetone; alpha-Thenoyltrifluoroacetone; Perfluoroacetyl(2-thenoyl)methane; 1-Thenoyl-3,3,3-trifluoroacetone; 1,1,1-Trifluoro-3-(2-thenoyl)acetone; TTFA; Thenoyltrifluoroacetone

登记号

• CAS号: 326-91-0
• EC号: 206-316-7
• MDL号: MFCD00005445
• Beilstein号: 168645
• PubChem SID: 24889077; 24889078; 24900067; 46504456; 160967773
• PubChem CID: 5601
• Chemspider ID: 5399
• DrugBank ID: DB04795
• 维基百科标题: Thenoyltrifluoroacetone

理论计算性质

JChem

• Acid pKa: 7.17179
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7888136
• LogD (pH = 7.4): 2.3684826
• Log P: 2.7979574
• 摩尔折射率: 44.2561 cm^3
• 极化性: 16.166302 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

ALOGPS 2.1

• Log P: 2.37
• LOG S: -3.47
• 溶解度: 7.52e-02 g/l

分子性质

理化性质

• 外观: fine, slightly yellow crystals
• 熔点: 40-44 °C; 40-44 °C(lit.); 40-44°C; 40–44 °C; 41-44°C; 42-43°C; 42-46 °C
• 沸点: 96-98 °C/8 mmHg(lit.); 96-98°C/8mm; 96–98 °C (8 mmHg); 96-98°C/8mm
• 闪点: 111°C; 111°C(231°F); 112 °C; 112 °C (closed cup); 233.6 °F
• 疏水性(logP): 1.46 [HANSCH,C ET AL. (1995)]

安全信息

• 保存条件: 0°C
• 保存注意事项: Harmful/Irritant/Keep Cold; IRRITANT
• 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; R36/37/38
• 安全公开号: 26-36; 26-37; S26 S27 S28 S29 S30 S33 S35 S36
• TSCA收录: true; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 主要危害: Xi
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280G-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (GC); ≥99.0%; ≥99.0% (GC); 97%; 98%; 99%; 99% (dry wt.) may cont. up to ca 2% water
• 级别: purum
• 品质说明: for spectrophotometric det. of metal ions
• Empirical Formula (Hill Notation): C8H5F3O2S

详细说明

MP Biomedicals - 02156842

Crystalline
Yellow powder.

DrugBank - DB04795

• Drug Groups: experimental
• Description: Thenoyltrifluoroacetone is a chelating agent and inhibitor of cellular respiration. [PubChem]
• Pharmacology: Studies indicate that thenoyltrifluoroacetone is a potent inhibitor of carboxylesterase activity, in addition to its ability to inhibit mitochondrial complex II activity.
• Affected Organisms: Humans and other mammals
• References: Zhang JG, Fariss MW: Thenoyltrifluoroacetone, a potent inhibitor of carboxylesterase activity. Biochem Pharmacol. 2002 Feb 15;63(4):751-4. [Pubmed]

Sigma Aldrich - T27006

包装
25, 100 g in glass bottle
Application
用于锕系元素和镧系元素的测定。1

Sigma Aldrich - 88300

Other Notes
用于萃取和分光光度法检测金属的试剂1

参考文献

• Zhang JG, Fariss MW: Thenoyltrifluoroacetone, a potent inhibitor of carboxylesterase activity. Biochem Pharmacol. 2002 Feb 15;63(4):751-4. Pubmed
• Chelating ligand. Reagent for Ce, Co, Cr, Cu, Fe, U, V.