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2,4-Difluoronitrobenzene
CAS: 446-35-5 | C6H3F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
446-35-5
Molecular Formula:
C6H3F2NO2
Molecular Mass:
159.09 g/mol
Names and Synonyms:
2,4-Difluoronitrobenzene
Benzene, 2,4-difluoro-1-nitro-
2,4-Difluoro-1-nitrobenzene
1,3-Difluoro-4-nitrobenzene
2,4-Difluoronitrobenzene
1-Nitro-2,4-difluorobenzene
NSC 10259
1,5-Difluoro-2-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(F)cc1F
InChI:
InChI=1S/C6H3F2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
Key Properties
Boiling Point
207 °C
CAS Common Chemistry
Melting Point
9.8 °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 | 159.09 g/mol | CAS Common Chemistry |
| 159.09099999999998 g/mol | RDKit | |
| 159.013184776 g/mol | RDKit | |
| Boiling Point | 207 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(F)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RJXOVESYJFXCGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9.8 °C | CAS Common Chemistry |
| Name | 2,4-Difluoronitrobenzene | 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 | 1.873 | RDKit |
| Molar Refractivity | 33.01240000000001 | RDKit |
