1,2,3-Benzothiadiazole

HCID 67505

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Basic information

CAS: 273-77-8
Standard SMILES: c1ccc2snnc2c1
InChIKey: FNQJDLTXOVEEFB-UHFFFAOYSA-N
Molecular formula: C6H4N2S
Average molar mass: 136.18 g/mol
Monoisotopic mass: 136.00951931

Names & identifiers

Preferred name: 1,2,3-Benzothiadiazole
IUPAC: 1,2,3-benzothiadiazole
English name: 1,2,3-Benzothiadiazole
Molecular formula: C6H4N2S
Molecular weight: 136.17

Names & synonyms

1,2,3-Benzothiadiazole273-77-8Benzo-1,2,3-thiadiazoleR3PA3EL3RPNSC-111919DTXSID00181747RefChem:71385DTXCID40104238205-989-4Benzo[d][1,2,3]thiadiazoleBenzothiadiazoleBenzo[1,2,3]thiadiazole

Show more names

AKOS 90367Benzothiazole[2,1-d][1,3]thiazolePerospirone Impurity 32(Octhilinone)

benzthiadiazoleMFCD00047265azabenzothiazole1,3-BenzothiadiazoleEINECS 205-989-4UNII-R3PA3EL3RPNSC111919NSC 111919

Database identifiers

CAS: 273-77-8
PubChem CID: 67505
DTXSID: DTXSID00181747
UNII: R3PA3EL3RP
EC Number: 205-989-4
Nikkaji: J101.214B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 54 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 107

Physicochemical properties

Melting point: 295 °C · 295 °C (decomp)
Boiling point: 220.5 · 220.5±23.0 °C(Predicted)
Density: 1.368 · 1.368±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: -2.83 · -2.83±0.50(Predicted)
Appearance: Light yellow to yellow Solid
FDA UNII: 3 PA3EL3RP · R3PA3EL3RP
Symbol(GHS): 5 · GHS05,GHS07,GHS08,GHS02
Signal word: Danger
Hazard statements: 302 · H302-H314-H371-H372-H351-H335-H225-H260
Precautionary statements: 501 · P501-P223-P260-P270-P202-P240-P231+P232-P210-P233-P201-P243-P241-P242-P271-P264-P280-P370+P378-P335+P334-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P402+P404-P403+P235-P405

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS08,GHS02
Hazard statements: H302-H314-H371-H372-H351-H335-H225-H260
Precautionary statements: P501-P223-P260-P270-P202-P240-P231+P232-P210-P233-P201-P243-P241-P242-P271-P264-P280-P370+P378-P335+P334-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P402+P404-P403+P235-P405