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4-Bromo-1-Chloro-2-Nitrobenzene
CAS: 16588-24-2 | C6H3BrClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16588-24-2
Molecular Formula:
C6H3BrClNO2
Molecular Mass:
236.45 g/mol
Names and Synonyms:
4-Bromo-1-Chloro-2-Nitrobenzene
Benzene, 4-bromo-1-chloro-2-nitro-
4-Bromo-1-chloro-2-nitrobenzene
1-Bromo-4-chloro-3-nitrobenzene
1-Chloro-4-bromo-2-nitrobenzene
4-Chloro-3-nitrobromobenzene
3-Bromo-6-chloronitrobenzene
5-Bromo-2-chloronitrobenzene
2-Chloro-5-bromonitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Br)ccc1Cl
InChI:
InChI=1S/C6H3BrClNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
Key Properties
Melting Point
70.8 °C
CAS Common Chemistry
Density
2.04 g/cm³
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 |
| 236.452 g/mol | RDKit | |
| 234.903568116 g/mol | RDKit | |
| Density | 2.04 g/cm³ | CAS Common Chemistry |
| 2.035 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DJRYWPGOQTUJMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70.8 °C | CAS Common Chemistry |
| Name | 4-Bromo-1-chloro-2-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 |
