1-(트리플루오로아세틸)이미다졸
1-(트리플루오로아세틸)이미다졸 · TRIFLUOROACETYLIMIDAZOLE · TFAI · N-TRIFLUOROACETYLIMIDAZOLE · TFBI · TrifluorobutyrliMidazole · TrifluorobutyryliMidazole · 1-(TRIFLUOROACETYL)IMIDAZOLE
식별자 및 물리적 특성
| CAS No. | 1546-79-8 |
|---|---|
| 분자식 | C5H3F3N2O |
| 평균 분자량 | 164.09 g/mol |
| 단동위원소 질량 | 164.01974738 g/mol |
| SMILES | O=C(n1ccnc1)C(F)(F)F |
| InChIKey | SINBGNJPYWNUQI-UHFFFAOYSA-N |
| PubChem CID | 73767 |
| EC No. | 216-282-5 |
| DTXSID | DTXSID60165669 |
| 현지명 | 1-(트리플루오로아세틸)이미다졸 |
화학 및 물리적 성질
| XLogP | 0.8 |
|---|---|
| 극성 표면적 | 34.9 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 168 |
| 물질 분류 | Nitrogen Compounds -> Imidazoles |
| Physical Description | Colorless to light yellow liquid. |
| 끓는 점 | 137 °C(lit.) |
| 밀도 | 1.442 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.424(lit.) |
| 인화점 | 113 °F |
| 저장 조건 | 2-8°C |
| 용해도 | sol most common solvents, e.g. ether, THF. |
| pKa(산도 계수) | 0.78±0.10(Predicted) |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색~황색~주황색 |
| 비중 | 1.442 |
| 용해도 | 물과 반응 |
| BRN | 608904 |
| InChI | 1S/C5H3F3N2O/c6-5(7,8)4(11)10-2-1-9-3-10/h1-3H |
| InChIKey | SINBGNJPYWNUQI-UHFFFAOYSA-N |
| SMILES | FC(F)(F)C(=O)n1ccnc1 |
| NIST | N-Trifluoroacetylimidazole(1546-79-8) |
화학적 성질
Colorless to pink liquid
안전 및 규제
| GHS 분류 | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | 1-(Trifluoroacetyl)-1H-imidazole: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | May cause irritation[Aldrich MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | T |
| 운송 번호(UN) | UN 1993 3/PG 3 |
| 관세 코드 | 29332900 |
| 위험 문구(R) | 10-36/37/38-34-22 |
| 위험 표시 | Xi,F,C |
| 안전 문구(S) | 26-36/37-45-36/37/39-16 |
| 포장분류 | III |
| 위험 등급 | 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| F 고인화성물질 | 10-21 |
| 위험 참고 사항 | Flammable/Moisture Sensitive/Keep Cold |
| 저장 분류 | 3 - Flammable liquids |
용도
용도
1-(Trifluoroacetyl)imidazole was used as a derivating agent to sequentially derivatize functional groups like amino groups, in a study demonstrating trimethylsilyl esters of aromatic and aliphatic sulfonic acids.
일반 설명
1-(Trifluoroacetyl)imidazole is a derivatizing reagent.
제조 및 합성 방법
제조 방법
N,N′-Carbonyldiimidazole (20.5 g) is dissolved in 100 ml of dry THF and treated dropwise with 28.8 g of Trifluoroacetic Acid in 80 mL of dry THF. The resulting solution is cooled for several hours. Removal of the solvent and distillation of the filtrate gives 14.4 g of material. Alternatively, Imidazole (25.8 g) in 120 mL of dried THF is treated dropwise, with cooling, with 39.9 g of Trifluoroacetic Anhydride in 50 mL of dried THF. Filtration, removal of solvent, and distillation gives 24.8 g of 1-(Trifluoroacetyl)imidazole.