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2-Bromo-4-Fluoro-1-Nitrobenzene
CAS: 700-36-7 | C6H3BrFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
700-36-7
Molecular Formula:
C6H3BrFNO2
Molecular Mass:
220.00 g/mol
Names and Synonyms:
2-Bromo-4-Fluoro-1-Nitrobenzene
Benzene, 2-bromo-4-fluoro-1-nitro-
2-Bromo-4-fluoro-1-nitrobenzene
1-Bromo-5-fluoro-2-nitrobenzene
2-Bromo-4-fluoronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(F)cc1Br
InChI:
InChI=1S/C6H3BrFNO2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H
Key Properties
Boiling Point
70-75 °C @ Press: 0.4 Torr
CAS Common Chemistry
Melting Point
42 °C @ Solvent: Ligroine
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 | |
| Boiling Point | 70-75 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(F)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrFNO2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VGYVBEJDXIPSDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2-Bromo-4-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 | 40.75440000000001 | RDKit |
