3'-フルオロ-4'-メトキシアセトフェノン

1-(3-Fluoro-4-methoxyphenyl)ethan-1-one

HCID 96828CAS 455-91-4

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(C(C)=O)cc1F
InChIKey: LQASUDVYVOFKNK-UHFFFAOYSA-N
分子式: C9H9FO2
平均分子量: 168.16 g/mol
単同位体質量: 168.05865775

名称と識別子

優先名称: 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one
IUPAC: 1-(3-fluoro-4-methoxyphenyl)ethanone
現地名: 3'-フルオロ-4'-メトキシアセトフェノン
英語名: 3-Fluoro-4-methoxyacetophenone
分子式: C9H9FO2
分子量: 168.16

名称と別名

455-91-41-(3-Fluoro-4-methoxyphenyl)ethanone1-(3-Fluoro-4-methoxyphenyl)ethan-1-oneDTXSID30196541EINECS 207-253-8NSC 89731RefChem:423801DTXCID70119032207-253-83'-Fluoro-4'-methoxyacetophenone3-Fluoro-4-methoxyacetophenoneMFCD00026219

名称をさらに表示

3'-フルオロ-4'-メトキシアセトフェノン3フルオロ4メトキシアセトフェノン３’フルオロ４’メトキシアセトフェノン3’-フルオロ-4’-メトキシアセトフェノン3′‐フルオロ‐4′‐メトキシアセトフェノン1-(3-フルオロ-4-メトキシフェニル)-1-エタノン3-フルオロ-4-メトキシアセトフェノン3′-フルオロ-4′-メトキシアセトフェノン3-フルオロ-4-メトキシアセトフェノン, 98%1-(3-フルオロ-4-メトキシフェニル)エタン-1-オンDeracoxib 3-FMAPBUTTPARK 153\33-60Deracoxib Impurity 13-FLURO-4-METHOXYACETOPHENONE3'-FLUORO-4-METHOXYACETOPHENONE3’-Fluoro-4’-methyoxyacetophenone3'-Fluoro-4'-methoxyacetophenone98%3'-Fluoro-4'-methoxyacetophenone>

Ethanone, 1-(3-fluoro-4-methoxyphenyl)-Acetophenone, 3'-fluoro-4'-methoxy-3'-Fluoro-4'methoxyacetophenoneSTK036599CS-W0178111-acetyl-3-fluoro-4-methoxybenzene3 inverted exclamation mark -Fluoro-4 inverted exclamation mark -methoxyacetophenone1-(3-fluoro-4-methoxy-phenyl)ethanone

データベース識別子

CAS: 455-91-4
PubChem CID: 96828
DTXSID: DTXSID30196541
EC Number: 207-253-8
Nikkaji: J196.163B

物性

構造計算による物性

XLogP: 1.7
極性表面積: 26.3 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: 170

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 92 · 92-94 °C(lit.)
沸点: 147 · 147-148 °C20 mm Hg(lit.)
比重(密度): 1.141 · 1.1410 (estimate)
闪点: 147 · 147-148°C/20mm
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Almost white
BRN: 2084062 · 2084062
InChI: 1S/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
InChIKey: LQASUDVYVOFKNK-UHFFFAOYSA-N
SMILES: COc1ccc(cc1F)C(C)=O
CAS データベース: 455 · 455-91-4(CAS DataBase Reference)
NISTの化学物質情報: 3 · Acetophenone, 3'-fluoro-4'-methoxy-(455-91-4)

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 102 reports by companies from 8 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

wgk: 3
hs_code: 2914790090
risk_code: 36/37/38
化審法: (3)-4389
hazard_code: Xi
safety_code: 26-37/39-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用3’-Fluoro-4’methoxyacetophenone is used in the synthesis chalcones,

一般的な説明3′-Fluoro-4′-methoxyacetophenone can be prepared by Friedel-Crafts reaction of o-fluoroanisole with acetic anhydride.

調製方法

製造方法Obtained by fluorination of 4-methoxyacetophenone with manganese (IV) tetrafluoride formed in situ using manganese (IV) dioxide and pyridinium polyhydrogenofluoride under very mild conditions.