1-(트리플루오로아세틸)이미다졸

1-(Trifluoroacetyl)imidazole

HCID 73767

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1546-79-8
표준 SMILES: O=C(n1ccnc1)C(F)(F)F
InChIKey: SINBGNJPYWNUQI-UHFFFAOYSA-N
분자식: C5H3F3N2O
평균 분자량: 164.09 g/mol
단동위원소 질량: 164.01974738

이름 및 식별자

우선 이름: 1-(Trifluoroacetyl)imidazole
IUPAC: 2,2,2-trifluoro-1-imidazol-1-ylethanone
현지명: 1-(트리플루오로아세틸)이미다졸
영어명: 1-(Trifluoroacetyl)imidazole
분자식: C5H3F3N2O
분자량: 164.09

이름 및 동의어

1-(Trifluoroacetyl)imidazole1546-79-8N-Trifluoroacetylimidazole2,2,2-Trifluoro-1-(1H-imidazol-1-yl)ethanone1H-Imidazole, 1-(trifluoroacetyl)-1-(Trifluoroacetyl)-1H-imidazolen-(trifluoroacetyl)imidazoleMFCD000145012,2,2-trifluoro-1-(1H-imidazol-1-yl)ethan-1-one2,2,2-trifluoro-1-imidazol-1-ylethanone2,2,2-trifluoro-1-imidazol-1-yl-ethanoneN-TRIFLUOROACETYL IMIDAZOLE

이름 더 보기

1-(트리플루오로아세틸)이미다졸TRIFLUOROACETYLIMIDAZOLETFAITFBITrifluorobutyrliMidazoleTrifluorobutyryliMidazole1-(Trifluoroacetyl)imidazole 98%N-Trifluoroacetylimidazole, 98+%

8C6041OW3INSC-1519652,2,2-trifluoro-1-imidazolylethan-1-oneUNII-8C6041OW3IEINECS 216-282-5NSC151965NSC 1519651-trifluoroacetylimidazole

데이터베이스 식별자

CAS: 1546-79-8
PubChem CID: 73767
DTXSID: DTXSID60165669
UNII: 8C6041OW3I
EC Number: 216-282-5
Nikkaji: J206.770F

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 34.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 168

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Imidazoles

Physical DescriptionColorless to light yellow liquid.

물리화학적 성질

끓는 점: 137 °C · 137 °C(lit.)
밀도: 1.442 g/mL · 1.442 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.424(lit.)
인화점: 113 °F · 113 °F
저장 조건: 2 · 2-8°C
용해도: sol most common solvents, e.g. ether, THF.
산도 계수 (pKa): 0.78 · 0.78±0.10(Predicted)
물리적 상태: 투명한 액체
색상: 무색~황색~주황색
Specific Gravity: 1.442 · 1.442
수용성: 물과 반응
BRN: 608904 · 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

GHS Classification · 4건

Warning

H226 (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.

유해성 정보

Regulatory Information1-(Trifluoroacetyl)-1H-imidazole: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Aldrich MSDS]

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
tsca: T
ridadr: UN 1993 3/PG 3
HS 번호: 29332900
risk_code: 10-36/37/38-34-22
hazard_code: Xi,F,C
safety_code: 26-36/37-45-36/37/39-16
포장분류: III
위험 등급: 3
F 고인화성물질: 10-21
위험 참고 사항: Flammable/Moisture Sensitive/Keep Cold
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

용도1-(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 설명1-(Trifluoroacetyl)imidazole is a derivatizing reagent.

제조 방법 · 1건

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.