2,1,3-Benzothiadiazole

C6H4N2SCAS 273-13-2136.17 g/mol

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NSN

Properties

Molecular formula
C6H4N2S
Molar mass
136.17 g/mol
Exact mass
136.0095 Da
Melting point
43 °C
Boiling point
203 °C
logP
1.69Crippen estimate
Polar surface area
25.8 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number
273-13-2
SMILES
c1ccc2nsnc2c1
InChIKey
PDQRQJVPEFGVRK-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Benzisothiadiazole
  • Piazthiole
  • 2-Thia-1,3-diaza-2H-isoindene
  • 3,4-Benzo-1,2,5-thiadiazole
  • NSC 43636
  • NSC 679
  • Benzo[1,2,5]thiadiazole
  • Benzo[c]-1,2,5-thiadiazole

Work with 2,1,3-Benzothiadiazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Bromo-2,1,3-benzothiadiazole22034-13-550 % similar 2,1,3-Benzothiadiazol-4-amine767-64-650 % similar Phenazine92-82-047 % similar 5-Bromo-benzo[2,1,3]thiadiazole1753-75-946 % similar 5-Fluorobenzo-2,1,3-thiadiazole17821-75-946 % similar 5-Chlorobenzo-2,1,3-thiadiazole2207-32-146 % similar 2,1,3-Benzothiadiazol-5-amine874-37-346 % similar Quinoxaline91-19-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Pyridyl isothiocyanate17452-27-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia