3'-(Trifluoromethyl)acetophenone (HCID 67682)

名称と識別子

優先名称: 3'-(Trifluoromethyl)acetophenone
IUPAC: 1-[3-(trifluoromethyl)phenyl]ethanone
現地名: 3'-(トリフルオロメチル)アセトフェノン
英語名: 3'-(Trifluoromethyl)acetophenone
分子式: C9H7F3O
分子量: 188.15

名称と別名

349-76-83'-(Trifluoromethyl)acetophenone1-[3-(Trifluoromethyl)phenyl]ethanone1-(3-(trifluoromethyl)phenyl)ethanoneEthanone, 1-[3-(trifluoromethyl)phenyl]-3-Trifluoromethylacetophenonem-(trifluoromethyl)acetophenonem-Trifluoromethylacetophenone3'-trifluoromethylacetophenoneEthanone, 1-(3-(trifluoromethyl)phenyl)-UNII-EQ30608V1HEQ30608V1H

名称をさらに表示

3'-(トリフルオロメチル)アセトフェノンm-(トリフルオロメチル)アセトフェノン1-アセチル-3-(トリフルオロメチル)ベンゼン1-(トリフルオロメチル)-3-アセチルベンゼン1-[3-(トリフルオロメチル)フェニル]エタノン3-トリフルオロアセトフェノン3’トリフルオロメチルアセトフェノン3′-(トリフルオロメチル)アセトフェノン3-アセチルベンゾトリフルオリド3′‐(トリフルオロメチル)アセトフェノン1-[3-(トリフルオロメチル)フェニル]エタン-1-オン1-(3-トリフルオロメチルフェニル)エタノン3-(TRIFLUOROMETHYL)ACETOPHENONE1-(3-TRIFLUOROMETHYL-PHENYL)-ETHANONE3-ACETYLBENZOFLUORIDE3-Trifluoroacetophenone3-ACETYLBENZOTRIFLUORIDE3-trifluoromethylhypnone3-Trifludromethylacetophen3-trifluoromethylphenacetone3'-(Trifluoromethyl)acetophe3-Trifluorometylacetophenone

EINECS 206-490-4NSC-59177NSC-818883-Trifludromethylacetophenone3-TRIFLUOROMETHYL-1-ACETYLBENZENEACETOPHENONE, 3'-(TRIFLUOROMETHYL)-3-CF3-C6H4-COCH3DTXSID3059844

データベース識別子

CAS: 349-76-8
PubChem CID: 67682
DTXSID: DTXSID3059844
UNII: EQ30608V1H
EC Number: 206-490-4
Nikkaji: J193.811H

物性

構造計算による物性

XLogP: 3
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 198

実験および物理化学的性質

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学的性質

沸点: 198 · 198-200 °C(lit.)
比重(密度): 1.235 g/mL · 1.235 g/mL at 25 °C(lit.)
蒸気圧: 35 Pa · 35Pa at 25℃
屈折率: 20 · n20/D 1.4611(lit.)
闪点: 183 °F · 183 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Red to Green
比重: 1.235 · 1.235
水溶解度: 620 mg/L · 620mg/L at 25℃
BRN: 640151 · 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: 2.55 at · 2.55 at 25℃
CAS データベース: 349 · 349-76-8(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-CF3-C6H4-COCH3(349-76-8)
EPAの化学物質情報: 1 · Ethanone, 1-[3-(trifluoromethyl)phenyl]- (349-76-8)

化学的性質

化学的特性CLEAR COLOURLESS TO VERY SLIGHTLY YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (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.

危険有害性情報

Regulatory Information · 2 件

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 CategoriesSkin Irrit. 2 (55.2%)

安全データ

wgk: 1
tsca: TSCA listed
hs_code: 29147090
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationEthanone, 1-[3-(trifluoromethyl)phenyl]-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用3''-(Trifluoromethyl)acetophenone is a reagent used in the stabilization of endosomal-toll-like receptor TRL8 creating a sort of inhibitory activity.

一般的な説明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.

上流・下流製品情報

上流原料

下流製品

3-(トリフルオロメチル)フェナシルブロミド Ethanone, 2,2-dibromo-1-[3-(trifluoromethyl)phenyl]-3-(トリフルオロメチル)ベンゾイルクロリド 3-Oxo-3-(3-trifluoromethylphenyl)propionic acid ethyl ester 3-(トリフルオロメチル)フェニルグリオキサール HYDRATE N-Methyl-1-[3-(trifluoromethyl)phenyl]ethylamine Cinacalcet 2,4-Imidazolidinedione, 5-methyl-5-[3-(trifluoromethyl)phenyl]-オキサフロザン

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

3'-(トリフルオロメチル)アセトフェノン

基本情報