1-(4-Methoxy-3-nitrophenyl)ethanone
Basic information
- CAS
6277-38-9- Standard SMILES
COc1ccc(C(C)=O)cc1[N+](=O)[O-]- InChIKey
VXLKYQQBEPCMJE-UHFFFAOYSA-N- Molecular formula
- C9H9NO4
- Average molar mass
- 195.17 g/mol
- Monoisotopic mass
- 195.05315777
Names & identifiers
- Preferred name
- 1-(4-Methoxy-3-nitrophenyl)ethanone
- IUPAC
- 1-(4-methoxy-3-nitrophenyl)ethanone
- English name
- 4-Methoxy-3-nitroacetophenone
- Molecular formula
- C9H9NO4
- Molecular weight
- 195.17
Names & synonyms
1-(4-methoxy-3-nitrophenyl)ethanone6277-38-91-(4-Methoxy-3-nitrophenyl)ethan-1-oneEU9GL6H9FTDTXSID90211840NSC-35014NSC-49586RefChem:1054414DTXCID20134331228-476-74-METHOXY-3-NITROACETOPHENONE4'-Methoxy-3'-nitroacetophenone
Show more names
ASISCHEM D292514'-Methoxy-3'-nitroacetophenone 98%4'-Methoxy-3'-nitroacetophenone, 98+%
MFCD000170233'-Nitro-4'-methoxyacetophenoneEINECS 228-476-73-nitro-4-methoxyacetophenone4-methoxy-2-nitroacetophenoneEthanone, 1-(4-methoxy-3-nitrophenyl)-SCHEMBL4337680M2811
Database identifiers
- CAS
6277-38-9- PubChem CID
- 80470
- DTXSID
DTXSID90211840- UNII
- EU9GL6H9FT
- EC Number
- 228-476-7
- Nikkaji
- J211.516F
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 235
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 97 · 97-100 °C(lit.)
- Boiling point
- 315.1 · 315.1±22.0 °C(Predicted)
- Density
- 1.244 · 1.244±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- form
- powder to crystal
- color
- White to Yellow to Green
- BRN
- 646069 · 646069
- InChI
- 1S/C9H9NO4/c1-6(11)7-3-4-9(14-2)8(5-7)10(12)13/h3-5H,1-2H3
- InChIKey
- VXLKYQQBEPCMJE-UHFFFAOYSA-N
- SMILES
- COc1ccc(cc1[N+]([O-])=O)C(C)=O
- CAS DataBase Reference
- 6277 · 6277-38-9(CAS DataBase Reference)
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2914790090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P261-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4′-Methoxy-3′-nitroacetophenone may be used to synthesize dimethylamino compound, via W2 Raney nickel catalyzed reductive methylation.
General Description4′-Methoxy-3′-nitroacetophenone can be synthesized from p-methoxyacetophenone via nitration.
Preparation methods
PreparationPreparation by reaction of acetyl chloride with 2-nitroanisole in the presence of aluminium chloride, in nitrobenzene at 0° ; in carbon disulfide.
Upstream & downstream products
Downstream products
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Compound notes
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