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Molecule
2-Bromo-1-Fluoro-4-Nitrobenzene
CAS: 701-45-1 · C6H3BrFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 701-45-1
- Molecular Formula
- C6H3BrFNO2
- Molecular Mass
- 220.00 g/mol
Identifiers
CAS Registry Number
701-45-1
SMILES
O=[N+]([O-])c1ccc(F)c(Br)c1
InChI Key
FAWMTDSAMOCUAR-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrFNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
Names and Synonyms
- 2-Bromo-1-Fluoro-4-Nitrobenzene Systematic Name
- Benzene, 2-bromo-1-fluoro-4-nitro- Synonym
- 2-Bromo-1-fluoro-4-nitrobenzene Synonym
- 3-Bromo-4-fluoronitrobenzene Synonym
- 3-Bromo-4-fluoro-1-nitrobenzene Synonym
- 1-Bromo-2-fluoro-5-nitrobenzene 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(F)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrFNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=FAWMTDSAMOCUAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-62 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | 2-Bromo-1-fluoro-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 | 2.4964000000000004 | RDKit |
| 2.4964 | RDKit | |
| Molar Refractivity | 40.75440000000001 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
Other compounds with formula C6H3BrFNO2.
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6-Bromo-5-Fluoro-3-Pyridinecarboxylic Acid
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2-Bromo-5-Fluoro-3-Pyridinecarboxylic Acid
CAS 38186-89-9
Benzene, 1-bromo-4-fluoro-2-nitro-
CAS 446-09-3
5-Bromo-3-Fluoropicolinic Acid
CAS 669066-91-5
