텐노일트라이플루오로아세톤
텐노일트라이플루오로아세톤 · 2-THENOYLTRIFLUOROACETONE · TTFA · 4,4,4-TRIFLUORO-1-(THIOPHEN-2-YL)BUTANE-1,3-DIONE · 2-Theonyltrifluoroacetone · 2-(4,4,4-TRIFLUOROACETOACETYL)THIOPHENE · 4,4,4-TRIFLUORO-1-(2-THIENYL)-1,3-BUTANEDIONE · 2-ThenoyL
식별자 및 물리적 특성
| CAS No. | 326-91-0 |
|---|---|
| 분자식 | C8H5F3O2S |
| 평균 분자량 | 222.19 g/mol |
| 단동위원소 질량 | 221.99623506 g/mol |
| SMILES | O=C(CC(=O)C(F)(F)F)c1cccs1 |
| InChIKey | TXBBUSUXYMIVOS-UHFFFAOYSA-N |
| PubChem CID | 5601 |
| ChEMBL | CHEMBL1236433 |
| EC No. | 206-316-7 |
| DTXSID | DTXSID1059812 |
| 현지명 | 텐노일트라이플루오로아세톤 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 극성 표면적 | 62.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 249 |
| 물질 분류 | Other Uses -> Chelating Agents |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Boiling point |
| LogP(분배 계수) | 1.46 |
| 끓는 점 | 96-98 °C at 8.00E+00 mm Hg96-98 °C8 mm Hg(lit.) |
| 녹는점 | 42.8 °C40-44 °C(lit.) |
| 증기압 | 0.0069 [mmHg] |
| Physical Description | A yellow-tan solid with a weak odor[MSDSonline] |
| 밀도 | 1.4373 (estimate) |
| 인화점 | 233 °F |
| 저장 조건 | 2-8°C |
| 용해도 | sparingly soluble in water, readily soluble in organic solvents. Distribution ratio between acidic water and benzene is about 40. In alkaline aqueous medium it exists in the enolate form, this being relatively more soluble in water. The equilibrium distribution ratio between benzene and alkaline aqueous medium (about pH 8) is about 1. In alkaline aqueous medium of pH > 9 TTA decomposes to trifluoroacetone and acetylthiophen. |
| pKa(산도 계수) | 5.60±0.23(Predicted) |
| 물리적 상태 | 결정질 분말, 결정 및/또는 덩어리 |
| 색상 | 연한 노란색 또는 베이지색에서 갈색까지 |
| 냄새 | 냄새 없는 |
| 용해도 | 불용성 |
| BRN | 168645 |
| 안정성 | 제공된 대로 구매일로부터 1년 동안 안정적입니다. DMSO 또는 에탄올 용액은 -20°C에서 최대 1개월 동안 보관할 수 있습니다. |
| 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 |
| SMILES | FC(F)(F)C(=O)CC(=O)c1cccs1 |
| NIST | 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-(326-91-0) |
| EPA | 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)- (326-91-0) |
화학적 성질
light yellow to beige to brown crystalline powder,
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.2% (1 of 80) of reports.WarningH315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 80 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-: Environment tier I assessment |
| 유해성 요약 | A skin, eye, and respiratory irritantHarmful if ingestedWill burn if preheatedAvoid breathing dustToxicology information is incomplete[MSDSonline] |
| Hazard Classes and Categories | Skin Irrit. 2 (98.8%) |
| Protective Action Criteria (PAC) | 12 [mg/m3]130 [mg/m3]790 [mg/m3] |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29349990 |
| 위험 문구(R) | 36/37/38-22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-36-37/39 |
| 위험 등급 | IRRITANT |
| 기존화학 물질 | KE-05-1314 |
| F 고인화성물질 | 10-23 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Thenoyltrifluoroacetone is one of the most proved extracting agents in solventextraction analysis. It is equally suitable for the separation and selective enrichment of metal ions. 2-Thenoyltrifluoroacetone (TTFA) is an inhibitor of respiration in animals and bacteria. In animals, TTFA binds at the quinone reduction site of succinate:ubiquinone oxidoreductase (SQR; Complex II), preventing ubiquinone from binding. It inhibits NADH fumarate reductase in bacteria. TTFA also inhibits photosystem II in plants and NADH-ubiquinone oxidoreductase of the virus Vibrio cholerae, decreasing cholera toxin production. This compound is also a chelator of metals, including lanthanum, zirconium, hafnium, and neodymium. Reagent for the determination of actinides and lanthanides. 2-Thenoyltrifluoroacetone is used for the extractive spectrophotometric determination of ruthenium at ph 4.0 (acetate buffer). Thenoyltrifluoroacetone has also been used as an alternative β-diketone for in-house assay development since NTA was not, until recently, commercially available.