2-Acetyl-4-nitrothiophene
Basic information
- CAS
42791-51-5- Standard SMILES
CC(=O)c1cc([N+](=O)[O-])cs1- InChIKey
MURKVQAOBMRVGL-UHFFFAOYSA-N- Molecular formula
- C6H5NO3S
- Average molar mass
- 171.18 g/mol
- Monoisotopic mass
- 170.9990142
Names & identifiers
- Preferred name
- 2-Acetyl-4-nitrothiophene
- IUPAC
- 1-(4-nitrothiophen-2-yl)ethanone
- English name
- 2-Acetyl-4-nitrothiophene
- Molecular formula
- C6H5NO3S
- Molecular weight
- 171.17
Names & synonyms
42791-51-52-ACETYL-4-NITROTHIOPHENEDTXSID10343990RefChem:255081DTXCID102950661-(4-nitrothiophen-2-yl)ethanone1-(4-nitrothiophen-2-yl)ethan-1-oneMFCD00178253Ethanone, 1-(4-nitro-2-thienyl)-2acetyl-4-nitrothiopheneSCHEMBL1501392SCHEMBL2789975
Show more names
1-(4-Nitrothiophen-2-yl)ethan-1-one - [N93453]
1-(4-nitro-2-thienyl)ethanone1-(4-Nitro-2-thienyl)-ethanone1-(4-nitro-2-thienyl)-1-ethanoneSTL432218AKOS000282452AS-76638SY094061DB-311049
Database identifiers
- CAS
42791-51-5- PubChem CID
- 593702
- DTXSID
DTXSID10343990- Nikkaji
- J89.494J
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 91.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- storage temp.
- 2 · 2-8°C(protect from light)
- Appearance
- Light yellow to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-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
- Precautionary statements
- P280-P305+P351+P338
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Related reactions
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Compound notes
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