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1-Chloro-2,3-Difluoro-5-Nitrobenzene
CAS: 53780-44-2 | C6H2ClF2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53780-44-2
Molecular Formula:
C6H2ClF2NO2
Molecular Mass:
193.54 g/mol
Names and Synonyms:
1-Chloro-2,3-Difluoro-5-Nitrobenzene
Benzene, 1-chloro-2,3-difluoro-5-nitro-
1-Chloro-2,3-difluoro-5-nitrobenzene
5-Chloro-3,4-difluoronitrobenzene
3-Chloro-4,5-difluoronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc(F)c(F)c(Cl)c1
InChI:
InChI=1S/C6H2ClF2NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
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 |
| 193.536 g/mol | RDKit | |
| 192.974212424 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(F)=C(F)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2ClF2NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=BSKCLLCICPDISV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-2,3-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 | 2.5264000000000006 | RDKit |
| Molar Refractivity | 38.02240000000001 | RDKit |
