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1-Bromo-4-Fluoro-2-Nitrobenzene
CAS: 446-09-3 | C6H3BrFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
446-09-3
Molecular Formula:
C6H3BrFNO2
Molecular Mass:
220.00 g/mol
Names and Synonyms:
1-Bromo-4-Fluoro-2-Nitrobenzene
Benzene, 1-bromo-4-fluoro-2-nitro-
1-Bromo-4-fluoro-2-nitrobenzene
2-Bromo-5-fluoronitrobenzene
1-Bromo-2-nitro-4-fluorobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc(F)ccc1Br
InChI:
InChI=1S/C6H3BrFNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H
Key Properties
Melting Point
39.5-40.0 °C
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(F)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrFNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XRXNWKIKQFEOGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39.5-40.0 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-fluoro-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 | 2.4964000000000004 | RDKit |
| Molar Refractivity | 40.75440000000001 | RDKit |
