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1,3-Difluoro-5-Nitrobenzene
CAS: 2265-94-3 | C6H3F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2265-94-3
Molecular Formula:
C6H3F2NO2
Molecular Mass:
159.09 g/mol
Names and Synonyms:
1,3-Difluoro-5-Nitrobenzene
Benzene, 1,3-difluoro-5-nitro-
1,3-Difluoro-5-nitrobenzene
3,5-Difluoronitrobenzene
3,5-Difluoro-1-nitrobenzene
NSC 10260
Identifiers:
SMILES:
O=[N+]([O-])c1cc(F)cc(F)c1
InChI:
InChI=1S/C6H3F2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
Key Properties
Boiling Point
176.5 °C
CAS Common Chemistry
Melting Point
17 °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 | 176.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(F)C=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=AUQBBDWDLJSKMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17 °C | CAS Common Chemistry |
| Name | 1,3-Difluoro-5-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 | 1.8729999999999998 | RDKit |
| Molar Refractivity | 33.01240000000001 | RDKit |
