Back to Search
Molecule
1-Bromo-3-Nitrobenzene
CAS: 585-79-5 · C6H4BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 585-79-5
- Molecular Formula
- C6H4BrNO2
- Molecular Mass
- 202.01 g/mol
Identifiers
CAS Registry Number
585-79-5
SMILES
O=[N+]([O-])c1cccc(Br)c1
InChI Key
FWIROFMBWVMWLB-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
Names and Synonyms
- 1-Bromo-3-Nitrobenzene Systematic Name
- Benzene, 1-bromo-3-nitro- Synonym
- 1-Bromo-3-nitrobenzene Synonym
- m-Bromonitrobenzene Synonym
- 3-Nitrobromobenzene Synonym
- m-Nitrobromobenzene Synonym
- 3-Bromonitrobenzene Synonym
- m-Nitrophenyl bromide Synonym
- NSC 7084 Synonym
- 3-Bromo-1-nitrobenzene Synonym
- 3-Nitro-1-bromobenzene Synonym
- 3-Nitrophenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.01 g/mol | CAS Common Chemistry |
| 202.00699999999998 g/mol | RDKit | |
| 202.007 g/mol | RDKit | |
| Boiling Point | 256 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=FWIROFMBWVMWLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 1-Bromo-3-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.3573000000000004 | RDKit |
| 2.3573 | RDKit | |
| Molar Refractivity | 40.79640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.942540468 g/mol | RDKit |
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
Convert
Quick conversion
MW = 202.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrNO2.
