Basic information
- Standard SMILES
c1ccc2nsnc2c1- InChIKey
PDQRQJVPEFGVRK-UHFFFAOYSA-N- Molecular formula
- C6H4N2S
- Average molar mass
- 136.18 g/mol
- Monoisotopic mass
- 136.00951913
Names & identifiers
- Preferred name
- 2,1,3-Benzothiadiazole
- IUPAC
- 2,1,3-benzothiadiazole
- English name
- 2,1,3-Benzothiadiazole
- Molecular formula
- C6H4N2S
- Molecular weight
- 136.17
Names & synonyms
2,1,3-Benzothiadiazole273-13-2PiazthioleBenzisothiadiazole2-Thia-1,3-diaza-2H-isoindene3,4-Benzo-1,2,5-thiadiazole8FTH8AJA9HNSC-679NSC-43636DTXSID3059767RefChem:439924DTXCID5037652
Show more names
BENZO-2,1,3-THIADIAZOLE3-BenzothiadiazoleBenzo-2,1,3-thiadiozoleBenzo-2-thia-1,3-diazole
205-985-2benzo[c][1,2,5]thiadiazoleBenzo[1,2,5]thiadiazole22706-22-5MFCD00005809CHEMBL283327NSC6792,3-Benzothiadiazole
Database identifiers
- CAS
273-13-2- PubChem CID
- 67502
- DTXSID
DTXSID3059767- ChEMBL
CHEMBL283327- UNII
- 8FTH8AJA9H
- EC Number
- 205-985-2
- Nikkaji
- J5.448H
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 95.2
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 42 · 42-44 °C (lit.)
- Boiling point
- 206 °C · 206 °C (lit.)
- Density
- 1.323 · 1.323 (estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- Flash point
- 203 °F · 203 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Solubility in methanol almost transparent.
- form
- Low Melting Solid
- pka
- 0.37 · 0.37±0.33(Predicted)
- color
- Colorless to white to pale yellow
- BRN
- 112408 · 112408
- InChI
- InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
- InChIKey
- PDQRQJVPEFGVRK-UHFFFAOYSA-N
- SMILES
- N1=C2C=CC=CC2=NS1
- CAS DataBase Reference
- 273 · 273-13-2(CAS DataBase Reference)
- FDA UNII
- 8 FTH8AJA9H · 8FTH8AJA9H
- NIST Chemistry Reference
- 2 · 2,1,3-Benzothiadiazole(273-13-2)
- EPA Substance Registry System
- 2 · 2,1,3-Benzothiadiazole (273-13-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 302 · P302+P352-P305+P351+P338-P362+P364
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-36/37/39-26
- WGK Germany
- 3 · 3
- RTECS
- 2580000 · DM2580000
- TSCA
- TSCA listed
- HS Code
- 29349990 · 29349990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
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)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DM2580000
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25-36/37/39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P302+P352-P305+P351+P338-P362+P364
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,1,3-Benzothiadiazole: ACTIVE
Applications
UsesThe product is used as an industrial solvent, and pharmaceutical intermediates for organic synthesis and used nitrocellulose and other resin, wax, fatty, dyes and other solvents.
Uses2,1,3-Benzothiadiazole is a chemical reagent used in the synthesis of supramolecules as well as the synthesis of benzothiadiazole derivatives via cross coupling.
Upstream & downstream products
Upstream raw materials
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Related reactions
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