6-Methoxy-2-methylbenzothiazole

HCID 76254

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Basic information

CAS: 2941-72-2
Standard SMILES: COc1ccc2nc(C)sc2c1
InChIKey: DYHLJSUORLPGNT-UHFFFAOYSA-N
Molecular formula: C9H9NOS
Average molar mass: 179.24 g/mol
Monoisotopic mass: 179.04048491

Names & identifiers

Preferred name: 6-Methoxy-2-methylbenzothiazole
IUPAC: 6-methoxy-2-methyl-1,3-benzothiazole
English name: 6-Methoxy-2-methylbenzothiazole
Molecular formula: C9H9NOS
Molecular weight: 179.24

Names & synonyms

2941-72-26-Methoxy-2-methylbenzothiazole6-Methoxy-2-methyl-1,3-benzothiazoleBenzothiazole, 6-methoxy-2-methyl-2-methyl-6-methoxybenzothiazoleW50YN70EAHEINECS 220-931-8NSC 93804NSC-93804UNII-W50YN70EAHDTXSID4062725RefChem:104913

Show more names

6-methoxy-2-methyl-benzothiazol6-Methoxy-2-Methylbenzothiazale6-Methoxy-2-methylbenzothiazole,97%6-Methoxy-2-methylbenzothiazole,99%

DTXCID1037983220-931-8DYHLJSUORLPGNT-UHFFFAOYSA-NInChI=1/C9H9NOS/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H6-Methoxy-2-methylbenzo[d]thiazoleMFCD000057956-methoxy-2-methyl-benzothiazoleNSC93804

Database identifiers

CAS: 2941-72-2
PubChem CID: 76254
DTXSID: DTXSID4062725
ChEMBL: CHEMBL3092381
UNII: W50YN70EAH
EC Number: 220-931-8
Nikkaji: J149.913K

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 165

Physicochemical properties

Melting point: 182 ℃ · 182℃ (decomposition)
Boiling point: 284 ℃ · 284℃
Density: 1.204 g/mL · 1.204 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.612(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Store at room temperature
pka: 2.4 · 2.40±0.10(Predicted)
form: liquid (clear)
color: clear deep yellow
Water Solubility: Insoluble in water.
BRN: 4457 · 4457
InChI: InChI=1S/C9H9NOS/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H3
InChIKey: DYHLJSUORLPGNT-UHFFFAOYSA-N
SMILES: S1C2=CC(OC)=CC=C2N=C1C
FDA UNII: 50 YN70EAH · W50YN70EAH
EPA Substance Registry System: 6 · Benzothiazole, 6-methoxy-2-methyl- (2941-72-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29342000 · 29342000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 29342000
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzothiazole, 6-methoxy-2-methyl-: ACTIVE

Applications

Uses6-Methoxy-2-methylbenzothiazole was used as an inhibitor of aryl hydrocarbon hydroxylase (PB/AHH) and aminopyrine N-demethylase (ADPM) in hepatic microsomes.