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Molecule
1-(4-Methoxy-3-Nitrophenyl)Ethanone
CAS: 6277-38-9 · C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6277-38-9
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
6277-38-9
SMILES
COc1ccc(C(C)=O)cc1[N+](=O)[O-]
InChI Key
VXLKYQQBEPCMJE-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-6(11)7-3-4-9(14-2)8(5-7)10(12)13/h3-5H,1-2H3
Names and Synonyms
- 1-(4-Methoxy-3-Nitrophenyl)Ethanone Synonym
- Ethanone, 1-(4-methoxy-3-nitrophenyl)- Synonym
- Acetophenone, 4′-methoxy-3′-nitro- Synonym
- Acetophenone, 4-methoxy-3-nitro- Synonym
- 1-(4-Methoxy-3-nitrophenyl)ethanone Synonym
- 4-Methoxy-3-nitroacetophenone Synonym
- 4′-Methoxy-3′-nitroacetophenone Synonym
- 3′-Nitro-4′-methoxyacetophenone Synonym
- 3-Nitro-4-methoxyacetophenone Synonym
- NSC 35014 Synonym
- NSC 49586 Synonym
- 1-(3-Nitro-4-methoxyphenyl)ethan-1-one Synonym
- 1-(4-Methoxy-3-nitrophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.174 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-6(11)7-3-4-9(14-2)8(5-7)10(12)13/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VXLKYQQBEPCMJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99.5 °C | CAS Common Chemistry |
| Name | 1-(4-Methoxy-3-nitrophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 1.8059999999999998 | RDKit |
| 1.806 | RDKit | |
| Molar Refractivity | 49.65290000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 195.053157768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 195.17 g/mol. Edit any field — others recompute live.
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