2-Chloro-6-(trifluoromethoxy)-1,3-benzothiazole

HCID 10037924CAS 133840-96-7

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Basic information

Standard SMILES: FC(F)(F)Oc1ccc2nc(Cl)sc2c1
InChIKey: PPGSYGPSOLZOOU-UHFFFAOYSA-N
Molecular formula: C8H3ClF3NOS
Average molar mass: 253.63 g/mol
Monoisotopic mass: 252.95759706

Names & identifiers

Preferred name: 2-Chloro-6-(trifluoromethoxy)-1,3-benzothiazole
IUPAC: 2-chloro-6-(trifluoromethoxy)-1,3-benzothiazole
English name: 2-Chloro-6-(trifluoromethoxy)-benzothiazole
Molecular formula: C8H3ClF3NOS
Molecular weight: 253.63

Names & synonyms

133840-96-72-chloro-6-(trifluoromethoxy)-1,3-benzothiazoleDTXSID90434592RefChem:259056DTXCID303854182-Chloro-6-(trifluoromethoxy)Benzo[d]thiazole2-chloro-6-(trifluoromethoxy)benzothiazole2-Chloro-6-(trifluoromethoxy)-benzothiazoleMFCD09743918C8H3ClF3NOSBenzothiazole, 2-chloro-6-(trifluoromethoxy)-2-chloro-6-trifluoromethoxylbenzothiazole

Show more names

2-Chloro-6-(trifluoroMethoxy)-Benzo[d]thiazole

2-Chloro-6-trifluoromethoxy-benzothiazole2-Chloro-6-trifluoromethoxybenzothiazoleSCHEMBL1748078AKOS015888694CS-W021664DS-1438SY046596DB-028000

Database identifiers

CAS: 133840-96-7
PubChem CID: 10037924
DTXSID: DTXSID90434592

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 240

Physicochemical properties

Boiling point: 250.8 · 250.8±35.0 °C(Predicted)
Density: 1.599 · 1.599±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: -1.2 · -1.20±0.10(Predicted)
form: Low-Melting Solid
color: Off-White to Pale Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2934208090 · 2934208090

Safety & regulation

Safety data

hs_code: 2934208090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses2-Chloro-6-trifluoromethoxybenzothiazole is a very important class of heterocyclic compounds, mainly used in medicine, agriculture and industry.