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Molecule
4-Bromo-1-Methoxy-2-Nitrobenzene
CAS: 33696-00-3 · C7H6BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33696-00-3
- Molecular Formula
- C7H6BrNO3
- Molecular Mass
- 232.03 g/mol
Identifiers
CAS Registry Number
33696-00-3
SMILES
COc1ccc(Br)cc1[N+](=O)[O-]
InChI Key
ORBHQHXVVMZIDP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
Names and Synonyms
- 4-Bromo-1-Methoxy-2-Nitrobenzene Synonym
- Benzene, 4-bromo-1-methoxy-2-nitro- Synonym
- Anisole, 4-bromo-2-nitro- Synonym
- 4-Bromo-1-methoxy-2-nitrobenzene Synonym
- 1-Bromo-3-nitro-4-methoxybenzene Synonym
- 4-Bromo-2-nitroanisole Synonym
- 3-Bromo-6-methoxynitrobenzene Synonym
- 4-Bromo-1-(methyloxy)-2-nitrobenzene Synonym
- 1-Bromo-4-methoxy-3-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.03 g/mol | CAS Common Chemistry |
| 232.033 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORBHQHXVVMZIDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-87 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4-Bromo-1-methoxy-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.3659 | RDKit |
| Molar Refractivity | 47.348400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 230.953105152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 232.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrNO3.
