Back to Search
1,2-Difluoro-3-Nitrobenzene
CAS: 6921-22-8 | C6H3F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6921-22-8
Molecular Formula:
C6H3F2NO2
Molecular Mass:
159.09 g/mol
Names and Synonyms:
1,2-Difluoro-3-Nitrobenzene
Benzene, 1,2-difluoro-3-nitro-
1,2-Difluoro-3-nitrobenzene
2,3-Difluoronitrobenzene
2,3-Difluoro-1-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(F)c1F
InChI:
InChI=1S/C6H3F2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
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 |
| 159.09099999999995 g/mol | RDKit | |
| 159.013184776 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=IXIJRPBFPLESEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Difluoro-3-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 | 1.873 | RDKit |
| Molar Refractivity | 33.01240000000001 | RDKit |
