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1-Bromo-2-Chloro-4-Nitrobenzene
CAS: 29682-39-1 | C6H3BrClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29682-39-1
Molecular Formula:
C6H3BrClNO2
Molecular Mass:
236.45 g/mol
Names and Synonyms:
1-Bromo-2-Chloro-4-Nitrobenzene
Benzene, 1-bromo-2-chloro-4-nitro-
1-Bromo-2-chloro-4-nitrobenzene
3-Chloro-4-bromonitrobenzene
4-Bromo-3-chloronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Br)c(Cl)c1
InChI:
InChI=1S/C6H3BrClNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
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 | |
| Canonical SMILES | O=N(=O)C1=CC=C(Br)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=YKSXEJZFIQAUHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-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 |
