Basic information
- CAS
6583-06-8- Standard SMILES
O=[N+]([O-])c1cccc2nsnc12- InChIKey
IWQKAMJGVIHECB-UHFFFAOYSA-N- Molecular formula
- C6H3N3O2S
- Average molar mass
- 181.17 g/mol
- Monoisotopic mass
- 180.99459752
Names & identifiers
- Preferred name
- 4-Nitro-2,1,3-benzothiadiazole
- IUPAC
- 4-nitro-2,1,3-benzothiadiazole
- English name
- 4-Nitro-2,1,3-benzothiadiazole
- Molecular formula
- C6H3N3O2S
- Molecular weight
- 181.17
Names & synonyms
4-Nitro-2,1,3-benzothiadiazole6583-06-84-nitrobenzo[c][1,2,5]thiadiazole4-Nitro-1,2,3-benzothiadiazoleWN6H8S4VKPNSC-404747DTXSID102160194-Nitrobenzo(c)(1,2,5)thiadiazoleRefChem:1071282DTXCID60138510229-514-54-Nitro-benzo[1,2,5]thiadiazole
Show more names
4-Nitro-2,1,3-benzothiadiazoL4-Nitro-2,1,3-benzothiadiazole>4-nitrobenzo[c][1,2,5]thiadiazole4-Nitro-2,1,3-benzothiadiazole,97%
MFCD000680502,1,3-Benzothiadiazole, 4-nitro-NSC404747CHEMBL3830844-Nitropiazthiole4-nitrobenzo[c]1,2,5-thiadiazole4-nitrobenzo-2,1,3-thiadiazole4-nitro-2lambda4,1,3-benzothiadiazole
Database identifiers
- CAS
6583-06-8- PubChem CID
- 81062
- DTXSID
DTXSID10216019- ChEMBL
CHEMBL383084- UNII
- WN6H8S4VKP
- EC Number
- 229-514-5
- Nikkaji
- J126.332C、J3.665.762F
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 99.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 196
Physicochemical properties
- Melting point
- 108 · 108-110 °C(lit.)
- Boiling point
- 314.3 · 314.3±15.0 °C(Predicted)
- Density
- 1.591 · 1.591 (estimate)
- refractive index
- 1.674 · 1.6740 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- -2.1 · -2.10±0.45(Predicted)
- form
- solid
- color
- Light yellow to Yellow to Green
- CAS DataBase Reference
- 6583 · 6583-06-8(CAS DataBase Reference)
- FDA UNII
- 6 H8S4VKP · WN6H8S4VKP
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- HS Code
- 2934.99 · 2934.99.4400
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hs_code
- 2934.99.4400
- safety_code
- 24/25
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers40 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
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Compound notes
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