1-(4-(Methylthio)phenyl)ethan-1-one (HCID 74501)

名称と識別子

優先名称: 1-(4-(Methylthio)phenyl)ethan-1-one
IUPAC: 1-(4-methylsulfanylphenyl)ethanone
現地名: 4'-(メチルチオ)アセトフェノン
英語名: 4'-Methylthioacetophenone
分子式: C9H10OS
分子量: 166.24

名称と別名

1-(4-(Methylthio)phenyl)ethan-1-oneEthanone, 1-[4-(methylthio)phenyl]-1-[4-(Methylthio)phenyl]ethan-1-oneEINECS 217-213-1Ethanone, 1-(4-(methylthio)phenyl)-NSC 403927RefChem:424467217-213-11778-09-24'-(Methylthio)acetophenone1-(4-(Methylthio)phenyl)ethanone1-(4-methylsulfanylphenyl)ethanone

名称をさらに表示

4'-(メチルチオ)アセトフェノンメチル[4-アセチルフェニル]スルフィドp-アセチルチオアニソール4'-メチルチオアセトフェノン1-[4-(メチルチオ)フェニル]エタノン1-アセチル-4-(メチルチオ)ベンゼンメチル4-アセチルフェニルスルフィドメチル(4-アセチルフェニル)スルフィド4(メチルチオ）アセトフェノン4-(アセチル)チオアニソールP-(メチルチオ)アセトフェノン4-(メチルチオ)アセトフェノン4′-(メチルチオ)アセトフェノン1-(4-メチルチオフェニル)エタノン4′-メチルチオアセトフェノン1-[4-(メチルスルファニル)フェニル]エタン-1-オン4-METHYLMERCAPTOACETOPHENONE4-(METHYLTHIO)ACETOPHENONE 99%4-(Methyl thio)p-Acetylthioanisole4'-MethylthioacetophGlycerol Impurity 244-(ACETYL)THIOANISOLE

4-(Methylthio)acetophenone1-[4-(methylsulfanyl)phenyl]ethan-1-one1-[4-(Methylsulfanyl)phenyl]ethanone4'-(Methylmercapto)acetophenone1-[4-(methylthio)phenyl]ethanonep-(methylthio)acetophenoneMFCD000398351-Acetyl-4-(methylthio)benzene

データベース識別子

CAS: 1778-09-2
PubChem CID: 74501
DTXSID: DTXSID3075129
UNII: FN9JM37X2P
EC Number: 217-213-1
Nikkaji: J203.176K

物性

構造計算による物性

XLogP: 2.3
極性表面積: 42.4 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 136

実験および物理化学的性質

SpringerMaterials PropertiesDielectric constant

物理化学的性質

融点: 80 · 80-82 °C(lit.)
沸点: 135 °C · 135 °C
比重(密度): 1.1369 · 1.1369 (rough estimate)
屈折率: 1.56 · 1.5600 (estimate)
闪点: 135 °C/1mm · 135°C/1mm
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール
外見: 個体
色: ホワイトからオフホワイト
BRN: 1860517 · 1860517
InChI: InChI=1S/C9H10OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
InChIKey: JECUZQLBQKNEMW-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(SC)C=C1)C
CAS データベース: 1778 · 1778-09-2(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-CH3S-C6H4-COCH3(1778-09-2)
EPAの化学物質情報: 4 · 4'-(Methylmercapto)acetophenone (1778-09-2)

化学的性質

化学的特性White to light yellow crystal powde

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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 21-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21181

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29309099
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
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4′-(Methylthio)acetophenone may be used for the synthesis of Vioxx (Rofecoxib), an non-steroidal anti-inflammatory drug (NSAID). It may be used in the synthesis of (E)-1-[4-(methylsulfanyl)phenyl]-3-phenylprop-2-en-1-one.

一般的な説明4′-(Methylthio)acetophenone (4-(Methylthio)acetophenone, p-(methylthio) acetophenone, 4-MTAP) is a sulphur containing organic building block. It is a key intermediate in drug synthesis. Its industrial preparation, via Friedel-Crafts acylation reaction in the presence of aluminium chloride as catalyst and acetyl chloride as acylating agent has been reported. It has been prepared by the acetylation reaction of thioanisole with acetic anhydride in the presence of solid acid catalyst.