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Molecule
4-Bromo-2-Fluoro-1-Nitrobenzene
CAS: 321-23-3 · C6H3BrFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 321-23-3
- Molecular Formula
- C6H3BrFNO2
- Molecular Mass
- 220.00 g/mol
Identifiers
CAS Registry Number
321-23-3
SMILES
O=[N+]([O-])c1ccc(Br)cc1F
InChI Key
VQCWSOYHHXXWSP-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrFNO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
Names and Synonyms
- 4-Bromo-2-Fluoro-1-Nitrobenzene Systematic Name
- 4-Nitro-3-fluoro-1-bromobenzene Synonym
- Benzene, 4-bromo-2-fluoro-1-nitro- Synonym
- 4-Bromo-2-fluoro-1-nitrobenzene Synonym
- 1-Bromo-3-fluoro-4-nitrobenzene Synonym
- 4-Bromo-2-fluoronitrobenzene Synonym
- 2-Fluoro-4-bromonitrobenzene Synonym
- 1-Bromo-4-nitro-3-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.00 g/mol | CAS Common Chemistry |
| 219.99699999999999 g/mol | RDKit | |
| 219.997 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 |
| 2.4964 | RDKit | |
| Molar Refractivity | 40.754400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.933118656 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
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MW = 220.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
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5-Bromo-3-Fluoropicolinic Acid
CAS 669066-91-5
Benzene, 2-bromo-4-fluoro-1-nitro-
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