4-(Methylthio)aniline (HCID 66038)

概要

4-(methylthio) aniline is an aryl sulfide.

名称と識別子

優先名称: 4-(Methylthio)aniline
IUPAC: 4-methylsulfanylaniline
現地名: 4-(メチルチオ)アニリン
英語名: 4-(Methylmercapto)aniline
分子式: C7H9NS
分子量: 139.22

名称と別名

4-(Methylthio)aniline104-96-1p-(Methylthio)anilineBenzenamine, 4-(methylthio)-4-(Methylthio)benzenamineThioanisidineAniline, p-(methylthio)-NSC-75842FNT8J4PB8YDTXSID7059309RefChem:97508DTXCID6032857

名称をさらに表示

4-(メチルチオ)アニリン4-アミノフェニル(メチル)スルフィドメチル(4-アミノフェニル)スルフィドメチル[4-アミノフェニル]スルフィドp-(メチルチオ)アニリンp-アミノチオアニソール4-(メチルメルカプト)アニリン4-アミノチオアニソールp-チオアニシジン4‐(メチルメルカプト)アニリンAKOS 91153TIMTEC-BB SBB0066584-(Methylmercapto)anp-(methylthio)-anilin

203-256-34-(Methylmercapto)aniline4-Aminothioanisole4-(Methylsulfanyl)anilinep-Thioanisidine4-methylsulfanylanilinep-Aminothioanisolep-Thiomethoxyaniline

データベース識別子

CAS: 104-96-1
PubChem CID: 66038
DTXSID: DTXSID7059309
ChEBI: CHEBI:167852
UNII: FNT8J4PB8Y
EC Number: 203-256-3
Nikkaji: J28.395I

物性

構造計算による物性

XLogP: 1.8
極性表面積: 51.3 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

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学的性質

融点: 156 · 156-158 °C
沸点: 272 · 272-273 °C(lit.)
比重(密度): 1.119 g/mL · 1.119 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.639(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: 液体
酸解離定数(Pka): 4.35 · 4.35(at 25℃)
色: クリアオレンジ～ブラウンレッド
BRN: 774506 · 774506
InChI: InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChIKey: YKFROQCFVXOUPW-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(SC)C=C1
CAS データベース: 104 · 104-96-1(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Methylmercaptoaniline(104-96-1)
EPAの化学物質情報: 4 · Benzenamine, 4-(methylthio)- (104-96-1)

化学的性質

化学的特性clear orange to brown-red liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 4 (15.2%)

安全データ

F: 2-8-10-13
wgk: 3
tsca: TSCA listed
rtecs: BY6302000
ridadr: 2810
毒性: LD50 orl-qal: 562 mg/kg AECTCV 12,355,83
hs_code: 29309090
risk_code: 36/37/38-22
消防法: 危-4-3-III
hazard_code: Xi,Xn
hazard_note: Irritant/Stench
safety_code: 26-36-37/39
hazard_class: 6.1
packing_group: III
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

用途と製造

General Manufacturing InformationBenzenamine, 4-(methylthio)-: ACTIVE

調製方法 · 1 件

純化方法Purify the aniline by fractional distillation in an inert atmosphere. The hydrochloride has m 242-246o (from aqueous EtOH/HCl). The sulfone has m 137o (from H2O), pK2 5 1.48, and the sulfone hydrochloride has m 260-261o (from aqueous EtOH/HCl). [Lumbroso & Passerini Bull Soc Chim Fr 311 1957, Mangini & Passerini J Chem Soc 4954 1956, Beilstein 13 H 533, 13 II 297, 13 IV 1221.]