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1-Bromo-3-Methoxy-5-Nitrobenzene
CAS: 16618-67-0 | C7H6BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16618-67-0
Molecular Formula:
C7H6BrNO3
Molecular Mass:
232.03 g/mol
Names and Synonyms:
1-Bromo-3-Methoxy-5-Nitrobenzene
Benzene, 1-bromo-3-methoxy-5-nitro-
Anisole, 3-bromo-5-nitro-
1-Bromo-3-methoxy-5-nitrobenzene
3-Bromo-5-nitroanisole
3-Methoxy-5-nitrophenyl bromide
3-Bromo-5-methoxynitrobenzene
Identifiers:
SMILES:
COc1cc(Br)cc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H6BrNO3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,1H3
Key Properties
Melting Point
188 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.03 g/mol | CAS Common Chemistry |
| 232.033 g/mol | RDKit | |
| 230.953105152 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(Br)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MEQKSFQEPDRNEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 1-Bromo-3-methoxy-5-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 |
| LogP | 2.3659 | RDKit |
| Molar Refractivity | 47.34840000000001 | RDKit |
