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Molecule
3-Nitroanisole
CAS: 555-03-3 · C7H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 555-03-3
- Molecular Formula
- C7H7NO3
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
555-03-3
SMILES
COc1cccc([N+](=O)[O-])c1
InChI Key
WGYFINWERLNPHR-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
Names and Synonyms
- 3-Nitroanisole Systematic Name
- Benzene, 1-methoxy-3-nitro- Synonym
- Anisole, m-nitro- Synonym
- 1-Methoxy-3-nitrobenzene Synonym
- m-Methoxynitrobenzene Synonym
- m-Nitroanisole Synonym
- 3-Nitroanisole Synonym
- 3-Methoxynitrobenzene Synonym
- Methyl m-nitrophenyl ether Synonym
- 3-Methoxy-1-nitrobenzene Synonym
- 3-Nitromethoxybenzene Synonym
- m-Nitroanisole Synonym
- NSC 4956 Synonym
- 1-Nitro-3-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 | |
| Boiling Point | 258 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGYFINWERLNPHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38.5 °C | CAS Common Chemistry |
| Name | 3-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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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 = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO3.
