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Molecule
4-Nitroanisole
CAS: 100-17-4 · C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-17-4
- Molecular Formula
- C7H7NO3
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
100-17-4
SMILES
COc1ccc([N+](=O)[O-])cc1
InChI Key
BNUHAJGCKIQFGE-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
Names and Synonyms
- 4-Nitroanisole Systematic Name
- Benzene, 1-methoxy-4-nitro- Synonym
- Anisole, p-nitro- Synonym
- 1-Methoxy-4-nitrobenzene Synonym
- p-Methoxynitrobenzene Synonym
- p-Nitroanisole Synonym
- 4-Nitroanisole Synonym
- 4-Methoxynitrobenzene Synonym
- 4-Methoxy-1-nitrobenzene Synonym
- Methyl p-nitrophenyl ether Synonym
- p-Nitromethoxybenzene Synonym
- 4-Nitrophenyl methyl ether Synonym
- 4-Nitromethoxybenzene Synonym
- 4-Nitro-1-methoxybenzene Synonym
- p-Nitrobenzene methyl ether Synonym
- Methyl 4-nitrophenyl ether Synonym
- NSC 5507 Synonym
- 1-Nitro-4-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.137 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2083 g/cm3 @ 68.4 °C | CAS Common Chemistry | |
| Boiling Point | 274 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BNUHAJGCKIQFGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 4-Nitroanisole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 1.6033999999999997 | RDKit |
| 1.6034 | RDKit | |
| Molar Refractivity | 39.64840000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 153.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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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Quick conversion
MW = 153.14 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO3.
