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

HCID 84711CAS 14933-76-7

기본 정보

표준 SMILES: CC[n+]1c(C)sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: NJSVJXQJFLLFCG-UHFFFAOYSA-M
분자식: C17H19NO3S2
평균 분자량: 349.5 g/mol
단동위원소 질량: 349.08063547

이름 및 식별자

우선 이름: Benzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)
IUPAC: 3-ethyl-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
영어명: 3-ETHYL-2-METHYLBENZOTHIAZOLIUM P-TOLUENESULFONATE
분자식: C17H19NO3S2
분자량: 349.46

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

극성 표면적: 97.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 23
형식 전하: 0
복잡도: 353

물리화학적 성질

녹는점: 155 °C · 155 °C
밀도: 1.2505 · 1.2505 (rough estimate)
굴절률: 1.7 · 1.7000 (estimate)
EPA: 3 · Benzothiazolium, 3-ethyl-2-methyl-, salt with 4-methylbenzenesulfonic acid (1:1) (14933-76-7)

화학적 성질

off-white to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

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

화학 및 산업

용도 및 제조

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

응용 분야

용도3-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.