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Molecule
1-Bromo-4-Methoxy-2-Nitrobenzene
CAS: 5344-78-5 · C7H6BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5344-78-5
- Molecular Formula
- C7H6BrNO3
- Molecular Mass
- 232.03 g/mol
Identifiers
CAS Registry Number
5344-78-5
SMILES
COc1ccc(Br)c([N+](=O)[O-])c1
InChI Key
KCOBIBRGPCFIGF-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
Names and Synonyms
- 1-Bromo-4-Methoxy-2-Nitrobenzene Synonym
- Benzene, 1-bromo-4-methoxy-2-nitro- Synonym
- Anisole, 4-bromo-3-nitro- Synonym
- 1-Bromo-4-methoxy-2-nitrobenzene Synonym
- 4-Methoxy-2-nitrobromobenzene Synonym
- 4-Bromo-3-nitroanisole Synonym
- 2-Bromo-5-methoxynitrobenzene Synonym
- 2-Bromo-5-methoxy-1-nitrobenzene Synonym
- NSC 1161 Synonym
- 1-Bromo-2-nitro-4-methoxybenzene 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(OC)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KCOBIBRGPCFIGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-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 | 2.365900000000001 | RDKit |
| 2.3659 | RDKit | |
| Molar Refractivity | 47.34840000000001 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 |
| Boiling Point | 153-154 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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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MW = 232.03 g/mol. Edit any field — others recompute live.
Related
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