Back to Search
2-Bromo-1-Chloro-4-Nitrobenzene
CAS: 16588-26-4 | C6H3BrClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16588-26-4
Molecular Formula:
C6H3BrClNO2
Molecular Mass:
236.45 g/mol
Names and Synonyms:
2-Bromo-1-Chloro-4-Nitrobenzene
2-Bromo-4-nitrochlorobenzene
3-Bromo-4-chloro-1-nitrobenzene
1-Chloro-2-bromo-4-nitrobenzene
3-Bromo-4-chloronitrobenzene
Benzene, 2-bromo-1-chloro-4-nitro-
2-Bromo-1-chloro-4-nitrobenzene
1-Bromo-2-chloro-5-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)c(Br)c1
InChI:
InChI=1S/C6H3BrClNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
Key Properties
Boiling Point
100 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
61 °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 | 236.45 g/mol | CAS Common Chemistry |
| 236.45199999999997 g/mol | RDKit | |
| 234.903568116 g/mol | RDKit | |
| Boiling Point | 100 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CGTVUAQWGSZCFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-chloro-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.010700000000001 | RDKit |
| Molar Refractivity | 45.80640000000001 | RDKit |
