Back to Search
Molecule
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
Identifiers
CAS Registry Number
1481-68-1
SMILES
O=[N+]([O-])c1cc(Cl)c(F)cc1F
InChI Key
UIOYEIHBWQTVJC-UHFFFAOYSA-N
InChI
InChI=1S/C6H2ClF2NO2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H
Names and Synonyms
- 1-Chloro-2,4-Difluoro-5-Nitrobenzene Synonym
- Benzene, 1-chloro-2,4-difluoro-5-nitro- Synonym
- 1-Chloro-2,4-difluoro-5-nitrobenzene Synonym
- 5-Chloro-2,4-difluoronitrobenzene Synonym
- 2,4-Difluoro-5-chloronitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.54 g/mol | CAS Common Chemistry |
| 193.53599999999997 g/mol | RDKit | |
| 193.536 g/mol | RDKit | |
| 193.533 g/mol | chempirical lib | |
| 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 |
| 2.5264 | RDKit | |
| Molar Refractivity | 38.022400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 192.974212424 g/mol | RDKit |
| Boiling Point | 105 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 193.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2ClF2NO2.
