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

HCID 84711

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Basic information

CAS: 14933-76-7
Standard SMILES: CC[n+]1c(C)sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: NJSVJXQJFLLFCG-UHFFFAOYSA-M
Molecular formula: C17H19NO3S2
Average molar mass: 349.5 g/mol
Monoisotopic mass: 349.08063547

Names & identifiers

Preferred name: Benzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)
IUPAC: 3-ethyl-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
English name: 3-ETHYL-2-METHYLBENZOTHIAZOLIUM P-TOLUENESULFONATE
Molecular formula: C17H19NO3S2
Molecular weight: 349.46

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

Topological polar surface area: 97.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 23
Formal charge: 0
Complexity: 353

Physicochemical properties

Melting point: 155 °C · 155 °C
Density: 1.2505 · 1.2505 (rough estimate)
refractive index: 1.7 · 1.7000 (estimate)
EPA Substance Registry System: 3 · Benzothiazolium, 3-ethyl-2-methyl-, salt with 4-methylbenzenesulfonic acid (1:1) (14933-76-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 28 A-26 · 28A-26
TSCA: TSCA listed
HS Code: 29341000 · 29341000

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

tsca: TSCA listed
hs_code: 29341000
risk_code: 34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C
safety_code: 28A-26
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

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

Applications

Uses3-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.