트리플로르메틸-3아세토페논
트리플로르메틸-3아세토페논 · 3-(트리플로로메틸)아세토페논 · 3'-(트라이플루오로메틸)아세토페논 · 3-(TRIFLUOROMETHYL)ACETOPHENONE · 1-(3-TRIFLUOROMETHYL-PHENYL)-ETHANONE · 3-ACETYLBENZOFLUORIDE · 3-Trifluoroacetophenone · 3-ACETYLBENZOTRIFLUORIDE
식별자 및 물리적 특성
| CAS No. | 349-76-8 |
|---|---|
| 분자식 | C9H7F3O |
| 평균 분자량 | 188.15 g/mol |
| 단동위원소 질량 | 188.0448995 g/mol |
| SMILES | CC(=O)c1cccc(C(F)(F)F)c1 |
| InChIKey | ABXGMGUHGLQMAW-UHFFFAOYSA-N |
| PubChem CID | 67682 |
| EC No. | 206-490-4 |
| DTXSID | DTXSID3059844 |
| 현지명 | 트리플로르메틸-3아세토페논 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 198 |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 끓는 점 | 198-200 °C(lit.) |
| 밀도 | 1.235 g/mL at 25 °C(lit.) |
| 증기압 | 35Pa at 25℃ |
| 굴절률 | n20/D 1.4611(lit.) |
| 인화점 | 183 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 투명한 액체 |
| 색상 | Colorless to Red to Green |
| 비중 | 1.235 |
| 용해도 | 620mg/L at 25℃ |
| BRN | 640151 |
| InChI | 1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3 |
| InChIKey | ABXGMGUHGLQMAW-UHFFFAOYSA-N |
| SMILES | CC(=O)c1cccc(c1)C(F)(F)F |
| LogP(분배 계수) | 2.55 at 25℃ |
| NIST | 3-CF3-C6H4-COCH3(349-76-8) |
| EPA | Ethanone, 1-[3-(trifluoromethyl)phenyl]- (349-76-8) |
화학적 성질
CLEAR COLOURLESS TO VERY SLIGHTLY YELLOW LIQUID
안전 및 규제
| GHS 분류 | WarningH315 (55.2%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, 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 87 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 27-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11747 |
| Hazard Classes and Categories | Skin Irrit. 2 (55.2%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29147090 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 기존화학 물질 | 2015-3-6577 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
3''-(Trifluoromethyl)acetophenone is a reagent used in the stabilization of endosomal-toll-like receptor TRL8 creating a sort of inhibitory activity.
일반 설명
Asymmetric catalytic addition of ethyl groups to 3′-(trifluoromethyl)acetophenone catalyzed by ligands derived from trans-1,2-diaminocyclohexane and camphor sulfonyl chloride has been reported. Phenylation of 3′-(trifluoromethyl)acetophenone in the presence of dihydroxy bis(sulfonamide) ligand (enantioselective catalyst), titanium tetraisopropoxide and diphenylzinc has been investigated.