4-Nitroisothiazole
Basic information
- CAS
931-07-7- Standard SMILES
O=[N+]([O-])c1cnsc1- InChIKey
FNXPAYVHLSTHQY-UHFFFAOYSA-N- Molecular formula
- C3H2N2O2S
- Average molar mass
- 130.13 g/mol
- Monoisotopic mass
- 129.98369848
Names & identifiers
- Preferred name
- 4-Nitroisothiazole
- IUPAC
- 4-nitro-1,2-thiazole
- English name
- 4-Nitro-isothiazole
- Molecular formula
- C3H2N2O2S
- Molecular weight
- 130.13
Names & synonyms
4-NitroisothiazoleISOTHIAZOLE, 4-NITRO-BRN 0907283DTXSID70239264RefChem:295081DTXCID90161755FNXPAYVHLSTHQY-UHFFFAOYSA-N931-07-74-Nitro-isothiazole4-nitro-1,2-thiazoleMFCD01716903SCHEMBL2042703
Show more names
Boronicacid,B-(1,6-dihydro-6-oxo-5-pyridinyl)-
SCHEMBL2045617SCHEMBL10398917AAA93107AKOS006276225AS-38169SY147649CS-0095615EN300-120959
Database identifiers
- CAS
931-07-7- PubChem CID
- 13599
- DTXSID
DTXSID70239264- Nikkaji
- J68.863K
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 102
Physicochemical properties
- Boiling point
- 120.8 · 120.8±23.0 °C(Predicted)
- Density
- 1.549 · 1.549±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -0.09 · -0.09±0.22(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses4-Nitroisothiazole, can be used as an intermediate in the synthesis of various pharmaceutical compounds. It is used in the preparation of some nitro- and aminoheterocyclic sulfur compounds, possessing mutagenic properties.
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Compound notes
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