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1-Chloro-2,4-Difluoro-5-Nitrobenzene
CAS: 1481-68-1 | C6H2ClF2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1481-68-1
Molecular Formula:
C6H2ClF2NO2
Molecular Mass:
193.54 g/mol
Names and Synonyms:
1-Chloro-2,4-Difluoro-5-Nitrobenzene
Benzene, 1-chloro-2,4-difluoro-5-nitro-
1-Chloro-2,4-difluoro-5-nitrobenzene
5-Chloro-2,4-difluoronitrobenzene
2,4-Difluoro-5-chloronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Cl)c(F)cc1F
InChI:
InChI=1S/C6H2ClF2NO2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H
Key Properties
Boiling Point
105 °C @ Press: 15 Torr
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 | 193.54 g/mol | CAS Common Chemistry |
| 193.53599999999997 g/mol | RDKit | |
| 192.974212424 g/mol | RDKit | |
| Boiling Point | 105 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(F)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2ClF2NO2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=UIOYEIHBWQTVJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-2,4-difluoro-5-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.5263999999999998 | RDKit |
| Molar Refractivity | 38.022400000000005 | RDKit |
