3-エチル-2-メチルベンゾチアゾール-3-イウム·4-メチルベンゼンスルホナート

Benzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)

HCID 84711CAS 14933-76-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CC[n+]1c(C)sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: NJSVJXQJFLLFCG-UHFFFAOYSA-M
分子式: C17H19NO3S2
平均分子量: 349.5 g/mol
単同位体質量: 349.08063547

名称と識別子

優先名称: Benzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)
IUPAC: 3-ethyl-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
現地名: 3-エチル-2-メチルベンゾチアゾール-3-イウム·4-メチルベンゼンスルホナート
英語名: 3-ETHYL-2-METHYLBENZOTHIAZOLIUM P-TOLUENESULFONATE
分子式: C17H19NO3S2
分子量: 349.46

名称と別名

3-Ethyl-2-methylbenzothiazolium tosylateBenzothiazolium, 3-ethyl-2-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)3-Ethyl-2-methylbenzothiazolium p-toluenesulphonateEINECS 239-007-0Benzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)DTXSID7065831RefChem:118647DTXCID1034842239-007-014933-76-73-ethyl-2-methylbenzo[d]thiazol-3-ium 4-methylbenzenesulfonate3-ethyl-2-methylbenzothiazolium p-toluenesulfonate

名称をさらに表示

3-エチル-2-メチルベンゾチアゾール-3-イウム·p-トルエンスルホナート3-エチル-2-メチルベンゾチアゾール-3-イウム·4-メチルベンゼンスルホナートP-トルエンスルホン酸3-エチル-2-メチルベンゾチアゾリニウム3-エチル-2-メチルベンゾチアゾリウム=P-トルエンスルホナート3-Ethyl-2-methylbenzothiazolium p-toluensulfonate3-Ethyl-2-methylbenzoxazolium p-Toluenesulfonate3-ETHYL-2-METHYLBENZOTHIAZOLINIUM P-TOLUE-NESULFATE3-ethyl-2-methylbenzothiazolium 4-toluenesulfonate3-Ethyl-2-methylbenzothiazolium p-toluenesulfonate,98%3-ETHYL-2-METHYLBENZOTHIAZOLINIUM P-TOLUE-NESULFATE 98%

3-ethyl-2-methyl-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate3-ethyl-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonateMFCD001431403-ethyl-2-methylbenzothiazole, 4-methylbenzenesulfonic acidSCHEMBL2030271SCHEMBL31169576PAA93376SALOR-INT L201685-1EA

データベース識別子

CAS: 14933-76-7
PubChem CID: 84711
DTXSID: DTXSID7065831
EC Number: 239-007-0

物性

構造計算による物性

極性表面積: 97.7 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 23
形式電荷: 0
複雑度: 353

物理化学的性質

融点: 155 °C · 155 °C
比重(密度): 1.2505 · 1.2505 (rough estimate)
屈折率: 1.7 · 1.7000 (estimate)
EPAの化学物質情報: 3 · Benzothiazolium, 3-ethyl-2-methyl-, salt with 4-methylbenzenesulfonic acid (1:1) (14933-76-7)

化学的性質

化学的特性off-white to beige crystalline powder

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

tsca: TSCA listed
hs_code: 29341000
risk_code: 34
hazard_code: C
safety_code: 28A-26

化学と産業

用途と製造

General Manufacturing InformationBenzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1): ACTIVE

応用分野

用途有機合成原料。

使用3-Ethyl-2-methylbenzo[d]thiazol-3-ium 4-Methylbenzenesulfonate is used as a reactant in the preparation and structure-activity of novel rhodacyanine dyes as antitumor agents.