(クロロジフルオロアセチル)ベンゼン

2-Chloro-2,2-difluoroacetophenone

HCID 238296CAS 384-67-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(c1ccccc1)C(F)(F)Cl
InChIKey: MNOONJNILVDLSW-UHFFFAOYSA-N
分子式: C8H5ClF2O
平均分子量: 190.57 g/mol
単同位体質量: 189.9996989

概要

structure in first source

名称と識別子

優先名称: 2-Chloro-2,2-difluoroacetophenone
IUPAC: 2-chloro-2,2-difluoro-1-phenylethanone
現地名: (クロロジフルオロアセチル)ベンゼン
英語名: 2-Chloro-2,2-difluoroacetophenone
分子式: C8H5ClF2O
分子量: 190.57

名称と別名

384-67-82-Chloro-2,2-difluoroacetophenoneDTXSID20285675RefChem:468544DTXCID40236826621-031-12-chloro-2,2-difluoro-1-phenylethanone2,2,2-ChlorodifluoroacetophenoneCHLORODIFLUOROACETOPHENONE2-chloro-2,2-difluoro-1-phenylethan-1-oneMFCD00042123Ethanone, 2-chloro-2,2-difluoro-1-phenyl-

名称をさらに表示

α-クロロ-α,α-ジフルオロアセトフェノン1-フェニル-2,2-ジフルオロ-2-クロロエタノンα,α-ジフルオロ-α-クロロアセトフェノンフェニル(クロロジフルオロメチル)ケトン(クロロジフルオロアセチル)ベンゼン2-クロロ-2,2-ジフルオロアセトフェノン2-クロロ-2,2-ジフルオロアセトフェノン, 96%2-Chloro-2,2-dChlorodifluorobenzophenoneà,à-difluorophenacyl chlorideà-chloro-à,à-difluoroacetopheneα,α-Difluoro-α-chloroacetophenone

ChlorodifluoroMethyl phenyl ketoneNSC42611ChlorodifluroacetophenoneSCHEMBL855642a-Chloro-a,a-difluoroacetophenone2-Chloro-2,2,difluoroacetophenoneCL8637NSC-42611

データベース識別子

CAS: 384-67-8
PubChem CID: 238296
DTXSID: DTXSID20285675
EC Number: 621-031-1
Nikkaji: J264.262J

物性

構造計算による物性

XLogP: 2.4
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: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 176

物理化学的性質

融点: 102 · 102-103 °C
沸点: 94 · 94-96 °C35 mm Hg(lit.)
比重(密度): 1.293 g/mL · 1.293 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.497(lit.)
闪点: 163 °F · 163 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: 混ぜにくい。
外見: liquid
色: Clear, colourless
BRN: 2251448 · 2251448
InChI: 1S/C8H5ClF2O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
InChIKey: MNOONJNILVDLSW-UHFFFAOYSA-N
SMILES: FC(F)(Cl)C(=O)c1ccccc1
CAS データベース: 384 · 384-67-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

F: 19
wgk: 3
ridadr: UN 3334
hs_code: 29147000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37
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 · 3 件

説明Novel and non-ODS-based (ODS = ozone-depleting substance) difluorocarbene reagents for O- and N-difluoromethylation. PhCOCF2Cl reacts with a variety of structurally diverse phenol derivatives to produce aryl difluoromethyl ethers in good yields. PhSO2CF2Cl can react with a variety of structurally diverse phenol derivatives and N-heterocyclic compounds.

使用2-Chloro-2,2-difluoroacetophenone can be used:As a reagent in the difluoromethylation of various phenols to yield aryl difluoromethyl ethers.As a precursor in the Baylis-Hillman reaction of fluoroalkyl ketones to obtain chlorodifluoromethyl containing products.As a substrate in the synthesis of propargyl alcohols using a novel ruthenium catalyst.

一般的な説明2-Chloro-2,2-difluoroacetophenone is a difluorocarbene reagent, which is generally used in the synthesis of 2,2-difluoro enol silyl ethers, and gem-difluoromethene derived compounds.