Benzenamine, 3-(methylthio)- (HCID 15693)

名称と識別子

優先名称: Benzenamine, 3-(methylthio)-
IUPAC: 3-methylsulfanylaniline
現地名: 3-(メチルチオ)アニリン
英語名: 3-(METHYLTHIO)ANILINE
分子式: C7H9NS
分子量: 139.22

名称と別名

3-(Methylthio)aniline3-AminothioanisoleBenzenamine, 3-(methylthio)-m-Aminothioanisole3-Methylmercaptoaniline3-Methylthiobenzenaminem-Aminophenyl methyl sulfideANILINE, m-(METHYLTHIO)-NSC 66274EINECS 217-232-5BRN 20785993-(METHYLTHIO)BENZENAMINE

名称をさらに表示

3-(メチルチオ)アニリンメチル[3-アミノフェニル]スルフィドメチル(3-アミノフェニル)スルフィド3-(メチルメルカプト)アニリン3-アミノチオアニソールm-チオアニシジン3‐(メチルメルカプト)アニリンM-(メチルチオ)アニリン3-(メチルチオ)アニリン, 97%3-(メチルスルファニル)アニリンAKOS 911413-MethylthioM-THIOANISIDINE3-Aminothionisole3-(METHYLTHIO)ANILIN

4-13-00-01007 (Beilstein Handbook Reference)RefChem:561715217-232-51783-81-9m-(Methylthio)aniline3-methylsulfanylaniline3-(Methylmercapto)aniline3-(Methylsulfanyl)aniline

データベース識別子

CAS: 1783-81-9
PubChem CID: 15693
DTXSID: DTXSID9061964
UNII: SX8QUU8UMZ
EC Number: 217-232-5
Nikkaji: J80.316B

物性

構造計算による物性

XLogP: 1.5
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: 85

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

沸点: 163 · 163-165 °C16 mm Hg(lit.)
比重(密度): 1.13 g/mL · 1.13 g/mL at 25 °C(lit.)
蒸気圧: 1.66 Pa · 1.66Pa at 25℃
屈折率: 20 · n20/D 1.637(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: clear liquid
酸解離定数(Pka): 3.96 · 3.96±0.10(Predicted)
比重: 1 · 1/130
色: Colorless to Light orange to Yellow
BRN: 2078599 · 2078599
InChI: 1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
InChIKey: KCHLDNLIJVSRPK-UHFFFAOYSA-N
SMILES: CSc1cccc(N)c1
LogP: 1.68 · 1.68
CAS データベース: 1783 · 1783-81-9(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-CH3SC6H4NH2(1783-81-9)
EPAの化学物質情報: m-(Methylthio)aniline (1783-81-9)

化学的性質

化学的特性clear dark brown liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 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: 01-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30021

Hazard Classes and CategoriesAcute Tox. 4 (14.6%)

安全データ

F: 2-8-13
wgk: 3
tsca: TSCA listed
rtecs: BY6301000
ridadr: UN 2810 6.1/PG 3
毒性: LD50 orl-qal: 750 mg/kg AECTCV 12,355,83
hs_code: 29309090
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Harmful
safety_code: 26-37/39
hazard_class: IRRITANT, STENCH
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, 3-(methylthio)-: INACTIVE

応用分野

用途有機合成原料。

使用3-(Methylthio)aniline was used in the synthesis of phenyl azobenzene sulfonamide derivatives.

調製方法 · 1 件

純化方法Purify the aniline by fractional distillation in an inert atmostphere. It has UV max at 226 and 300nm. [Bordwell & Cooper J Am Chem Soc 74 10581952.] The N-acetyl derivative has m 78-78.5o (from aqueous EtOH). The hydrochloride has m 260-261o (aqueous EtOH/HCl) or m 225-227o (EtOH/Et2O). [Beilstein 13 H 533, 13 III 1221, 13 IV 1289.]