2-(エチルチオ)ベンゾチアゾール

2-(Ethylthio)benzothiazole

HCID 75993CAS 2757-92-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CCSc1nc2ccccc2s1
InChIKey: HKIQFQKRAQSUJI-UHFFFAOYSA-N
分子式: C9H9NS2
平均分子量: 195.3 g/mol
単同位体質量: 195.01764164

名称と識別子

優先名称: 2-(Ethylthio)benzothiazole
IUPAC: 2-ethylsulfanyl-1,3-benzothiazole
現地名: 2-(エチルチオ)ベンゾチアゾール
英語名: 2-(Ethylthio)benzothiazole
分子式: C9H9NS2
分子量: 195.3

名称と別名

2-(Ethylthio)benzothiazole2757-92-8Benzothiazole, 2-(ethylthio)-EthylcaptaxEthyl mercaptobenzthiazoleDX7DL9WEA82-EthylmercaptobenzothiazoleEINECS 220-418-9NSC 45348NSC-45348DTXSID60626282-(ETHYLTHIO)BENZOTHIAZOLE [WHO-DD]

名称をさらに表示

2-(エチルチオ)ベンゾチアゾール2-(エチルスルファニル)-1,3-ベンゾチアゾール2-(ethylthio)-benzothiazol2-(ethylthio)-1,3-benzothiazoleBenzothiazole, 2-(ethylthio)- (6CI,7CI,8CI,9CI)

RefChem:460955DTXCID1037696220-418-92-(Ethylsulfanyl)-1,3-benzothiazole2-ethylsulfanyl-1,3-benzothiazole2-(Ethylthio)benzo[d]thiazole2-ethylthiobenzothiazoleNSC45348

データベース識別子

CAS: 2757-92-8
PubChem CID: 75993
DTXSID: DTXSID6062628
UNII: DX7DL9WEA8
EC Number: 220-418-9
Nikkaji: J299.218C

物性

構造計算による物性

XLogP: 2.7
極性表面積: 66.4 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: 151

物理化学的性質

融点: 26 °C · 26 °C
沸点: 178 °C18 · 178 °C18 mm Hg(lit.)
比重(密度): 1.226 g/mL · 1.226 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.658(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: room temp
酸解離定数(Pka): 1.04 · 1.04±0.10(Predicted)
外見: liquid
主な用途: 診断アッセイの製造血液学組織学
InChI: 1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3
InChIKey: HKIQFQKRAQSUJI-UHFFFAOYSA-N
SMILES: CCSc1nc2ccccc2s1
EPAの化学物質情報: 2 · Benzothiazole, 2-(ethylthio)- (2757-92-8)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
tsca: TSCA listed
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
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 InformationBenzothiazole, 2-(ethylthio)-: INACTIVE

応用分野

使用2-(Ethylthio)benzothiazole is a cellular dye/stain. Dyes and metabolites.

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