CAS 247-92-7 7-Thia-2,4,5-triazatricyclo(6.4.0.0,2,6)dodeca-1(12),3,5,8,10-pentaene (HCID 254568)

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Basic information

CAS: 247-92-7
Standard SMILES: c1ccc2c(c1)sc1nncn12
InChIKey: BGFURDBGMRKOTL-UHFFFAOYSA-N
Molecular formula: C8H5N3S
Average molar mass: 175.21 g/mol
Monoisotopic mass: 175.02041835

Names & identifiers

Preferred name: 7-Thia-2,4,5-triazatricyclo(6.4.0.0,2,6)dodeca-1(12),3,5,8,10-pentaene
IUPAC: [1,2,4]triazolo[3,4-b][1,3]benzothiazole
English name: 1,2,4-Triazolo[3,4-b]benzothiazole
Molecular formula: C8H5N3S
Molecular weight: 175.21

Names & synonyms

7-Thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaene7-Thia-2,4,5-triazatricyclo(6.4.0.0,2,6)dodeca-1(12),3,5,8,10-pentaeneRefChem:547065874-491-2247-92-71,2,4-Triazolo[3,4-b]benzothiazole[1,2,4]Triazolo[3,4-b][1,3]benzothiazole1,2,4-Triazolo[3,4-b]benzothiazole (9CI)CHEMBL5396332s-triazolo(3,4-b)benzothiazoles-triazolo[3,4-b]benzothiazole7-Thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(8),3,5,9,11-pentaene

Show more names

1,2,4-triazolobenzothiazole2-hydroxy-8-methyl-1-benzopyran-4-one

7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaene4-hydro-1,2,4-triazolo[3,4-b]benzothiazoleNSC79001SCHEMBL2489012SCHEMBL4931952SCHEMBL31248569BGFURDBGMRKOTL-UHFFFAOYSA-DTXSID50947638

Database identifiers

CAS: 247-92-7
PubChem CID: 254568
DTXSID

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 58.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 187

Physicochemical properties

Melting point: 175 · 175-176 °C
Density: 1.58 · 1.58±0.1 g/cm3(Predicted)
pka: 2.11 · 2.11±0.30(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H302-H319-H315
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H302-H319-H315
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362