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4-Bromo-2-Fluoro-1-Nitrobenzene
CAS: 321-23-3 | C6H3BrFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
321-23-3
Molecular Formula:
C6H3BrFNO2
Molecular Mass:
220.00 g/mol
Names and Synonyms:
4-Bromo-2-Fluoro-1-Nitrobenzene
4-Nitro-3-fluoro-1-bromobenzene
Benzene, 4-bromo-2-fluoro-1-nitro-
4-Bromo-2-fluoro-1-nitrobenzene
1-Bromo-3-fluoro-4-nitrobenzene
4-Bromo-2-fluoronitrobenzene
2-Fluoro-4-bromonitrobenzene
1-Bromo-4-nitro-3-fluorobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Br)cc1F
InChI:
InChI=1S/C6H3BrFNO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
Key Properties
Melting Point
85-86 °C @ Solvent: Ethanol
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 | 220.00 g/mol | CAS Common Chemistry |
| 219.99699999999999 g/mol | RDKit | |
| 218.933118656 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(Br)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrFNO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VQCWSOYHHXXWSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-86 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Bromo-2-fluoro-1-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 | 2.4964000000000004 | RDKit |
| Molar Refractivity | 40.754400000000004 | RDKit |
