4'-ブロモ-2,2,2-トリフルオロアセトフェノン

4'-Bromo-2,2,2-trifluoroacetophenone

HCID 603866

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 16184-89-7
標準SMILES: O=C(c1ccc(Br)cc1)C(F)(F)F
InChIKey: IHGSAQHSAGRWNI-UHFFFAOYSA-N
分子式: C8H4BrF3O
平均分子量: 253.02 g/mol
単同位体質量: 251.93976

名称と識別子

優先名称: 4'-Bromo-2,2,2-trifluoroacetophenone
IUPAC: 1-(4-bromophenyl)-2,2,2-trifluoroethanone
現地名: 4'-ブロモ-2,2,2-トリフルオロアセトフェノン
英語名: 4'-BROMO-2,2,2-TRIFLUOROACETOPHENONE
分子式: C8H4BrF3O
分子量: 253.02

名称と別名

16184-89-74'-Bromo-2,2,2-trifluoroacetophenoneDTXSID00345342RefChem:95927DTXCID50296416629-304-71-(4-Bromophenyl)-2,2,2-trifluoroethanone1-(4-bromophenyl)-2,2,2-trifluoroethan-1-oneEthanone, 1-(4-bromophenyl)-2,2,2-trifluoro-MFCD001918621-(4-Bromo-phenyl)-2,2,2-trifluoro-ethanone1-(4-bromophenyl)-2,2,2-trifluoro-ethanone

名称をさらに表示

4'-ブロモ-2,2,2-トリフルオロアセトフェノン4′-ブロモ-2,2,2-トリフルオロアセトフェノン4'-ブロモ-2,2,2-Tリフルオロアセトフェノン4-bromo-α,α,α-trifluoroacetophen-Bromo-2,2,2-trifluoroacetophenone4-bromo-α,α,α-trifluoroacetophenone4'-Bromo-2,2,2-trifluoroacetophenone?New4'-Bromo-2,2,2-trifluoroacetophenone 99%4'-BROMO-2,2,2-TRIFLUOROACETOPHENONE, >=98%1-(4-broMophenyl)-2,2,2-trifluoro-1-ethanone

2,2,2-TRIFLUORO-4'-BROMOACETOPHENONE4-TrifluoroacetylbromobenzeneSCHEMBL172164 inverted exclamation mark -Bromo-2,2,2-trifluoroacetophenoneCS-M1418CL8645SBB1011964'-Bromo-2,2,2-trifluoracetophenone

データベース識別子

CAS: 16184-89-7
PubChem CID: 603866
DTXSID: DTXSID00345342
EC Number: 629-304-7
Nikkaji: J899.344K

物性

構造計算による物性

XLogP: 2.8
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: 194

物理化学的性質

融点: 26 · 26-30 °C(lit.)
沸点: 95 °C4 · 95 °C4 mm Hg(lit.)
比重(密度): 1.662 g/mL · 1.662 g/mL at 25 °C(lit.)
屈折率: 1.461 · 1.4610 (estimate)
闪点: 205 °F · 205 °F
貯蔵温度: Inert atmosphere,Room Temperature
外見: low melting crystals
色: Colourless
水溶解度: 水にわずかに溶ける。
BRN: 1956460 · 1956460
InChI: InChI=1S/C8H4BrF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
InChIKey: IHGSAQHSAGRWNI-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(Br)C=C1)C(F)(F)F
CAS データベース: 16184 · 16184-89-7

化学的性質

化学的特性Clear light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

安全データ

wgk: 3
hs_code: 29147000
risk_code: 36/37/38
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

応用分野

使用4-Bromo-2,2,2-trifluoroacetophenone may be used in the preparation of carbonyl-bridged bithiazole derivatives. Also used as a reagent to synthesize MK-5046, a selective Bombesin receptor subtype-3 agonist used to treat obesity.