5-Nitro-2,1,3-benzothiadiazole

HCID 297897

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Basic information

CAS: 16252-88-3
Standard SMILES: O=[N+]([O-])c1ccc2nsnc2c1
InChIKey: BXZPSERJJMAPSV-UHFFFAOYSA-N
Molecular formula: C6H3N3O2S
Average molar mass: 181.17 g/mol
Monoisotopic mass: 180.99459734

Names & identifiers

Preferred name: 5-Nitro-2,1,3-benzothiadiazole
IUPAC: 5-nitro-2,1,3-benzothiadiazole
English name: 5-NITRO-2,1,3-BENZOTHIADIAZOLE
Molecular formula: C6H3N3O2S
Molecular weight: 181.17

Names & synonyms

5-nitro-2,1,3-benzothiadiazole16252-88-35-nitrobenzo[c][1,2,5]thiadiazole5-nitrobenzo-2,1,3-thiadiazoleMFCD001148405-(Hydroxy(oxido)amino)-2,1,3-benzothiadiazoleK2T9C5FVT82,1,3-Benzothiadiazole, 5-nitro-NSC169218UNII-K2T9C5FVT8NSC 169218CHEMBL206713

Show more names

5-Nitro-2,1,3-Benzothiadiazole(WX609903)

NSC-1692182,1,3-Benzothiadiazole,5-nitro-Maybridge1_005863Oprea1_705286SCHEMBL922633HMS558C11DTXSID60167385BXZPSERJJMAPSV-UHFFFAOYSA-N

Database identifiers

CAS: 16252-88-3
PubChem CID: 297897
DTXSID: DTXSID60167385
ChEMBL: CHEMBL206713
UNII: K2T9C5FVT8
Nikkaji: J774.174J

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 99.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 196

Physicochemical properties

Melting point: 143 · 143-145 °C (sublm)
Boiling point: 314.3 · 314.3±15.0 °C(Predicted)
Density: 1.627 · 1.627±0.06 g/cm3(Predicted)
pka: -1.67 · -1.67±0.36(Predicted)
FDA UNII: 2 T9C5FVT8 · K2T9C5FVT8
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362