4-(Methylthio)phenol (HCID 14086)

概要

4-(methylsulfanyl)phenol is a member of phenols and an aryl sulfide.

名称と識別子

優先名称: 4-(Methylthio)phenol
IUPAC: 4-methylsulfanylphenol
現地名: 4-(メチルチオ)フェノール
英語名: 4-(Methylthio)phenol
分子式: C7H8OS
分子量: 140.2

名称と別名

4-(Methylthio)phenol1073-72-94-(Methylmercapto)phenolPhenol, 4-(methylthio)-p-(Methylthio)phenol4-Methylmercaptophenolp-HydroxythioanisolePHENOL, p-(METHYLTHIO)-p-Hydroxyphenyl methyl sulfide4-Hydroxyphenyl methyl sulfide9T83QI0Z1LNSC-75840

名称をさらに表示

4-(メチルチオ)フェノール４メチルチオフェノル4-(メチルメルカプト)フェノールp-(メチルチオ)フェノール4-(メチルスルファニル)フェノールp-(メチルメルカプト)フェノールメチル(4-ヒドロキシフェニル)スルフィドFEXI-0034-Methtyl phenolMethylMercapto)pheno4-(methylthio)-phenop-(methylthio)-phenoOf (Methylthio) phenol

DTXSID3051547RefChem:97515DTXCID4030099214-031-44-methylsulfanylphenol4-(Methylsulfanyl)phenol4-HydroxythioanisoleMFCD00002351

データベース識別子

CAS: 1073-72-9
PubChem CID: 14086
DTXSID: DTXSID3051547
ChEBI: CHEBI:38862
UNII: 9T83QI0Z1L
EC Number: 214-031-4
Nikkaji: J27.293K

物性

構造計算による物性

XLogP: 2.1
極性表面積: 45.5 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 77

実験および物理化学的性質

LogP1.78

物理化学的性質

融点: 84 · 84-86 (lit.)
沸点: 153 · 153-156 °C/20 mmHg (lit.)
比重(密度): 1.1182 · 1.1182 (rough estimate)
屈折率: 1.553 · 1.5530 (estimate)
闪点: 153 · 153-156°C/20mm
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Chloroform, Methanol
外見: 粉末または結晶性粉末
酸解離定数(Pka): 9.53 · 9.53(at 25℃)
色: 白色～薄茶色
水溶解度: 9.59 g/l。 · 水に溶ける 9.59 g/l。
InChI: 1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChIKey: QASBCTGZKABPKX-UHFFFAOYSA-N
SMILES: CSc1ccc(O)cc1
LogP: 1.78 · 1.780
CAS データベース: 1073 · 1073-72-9(CAS DataBase Reference)
NISTの化学物質情報: 4 · Phenol, 4-(methylthio)-(1073-72-9)
EPAの化学物質情報: 4 · Phenol, 4-(methylthio)- (1073-72-9)

化学的性質

化学的特性White solid

化学性质沸点91?93℃

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.

Warning

H315 (98%): 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 50 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

Hazard Classes and CategoriesSkin Irrit. 2 (98%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: SM1578500
ridadr: UN 3335
hs_code: 29309090
risk_code: 36/37/38
化審法: (3)-1099
hazard_code: Xi
safety_code: 26-36-37
hazard_class: STENCH
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationPhenol, 4-(methylthio)-: INACTIVE

応用分野 · 3 件

用途都市ガス，LPG用着臭剤

使用4-(Methylmercapto)phenol [4-(Methylthio)phenol] may be used in the preparation of phosphoramidodithioate intermediates for the synthesis of sulprofos amidate.

一般的な説明4-(Methylmercapto)phenol (4MP) mediates the removal of benzyloxycarbonyl and O-benzyl protecting groups by accepting the benzyl groups during the acidolytic cleavage with trifluoroacetic acid. The presence of hydroxyl group in the para position enhances the rate of hydrodesulfurization (HDS) of 4MP.