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2-Chloro-1-Fluoro-3-Nitrobenzene
CAS: 21397-07-9 | C6H3ClFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21397-07-9
Molecular Formula:
C6H3ClFNO2
Molecular Weight:
175.54599999999996 g/mol
Names and Synonyms:
2-Chloro-1-Fluoro-3-Nitrobenzene
Benzene, 2-chloro-1-fluoro-3-nitro-
2-Chloro-1-fluoro-3-nitrobenzene
2-Chloro-3-fluoronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(F)c1Cl
InChI:
InChI=1S/C6H3ClFNO2/c7-6-4(8)2-1-3-5(6)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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 175.54599999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 174.983634236 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 43.14 Ų | RDKit |
| Physical Properties | LogP | 2.3873000000000006 | RDKit |
| molecular_mass | 175.55 g/mol | Legacy Database | |
| cas-boiling-point | 237-239 °C | Legacy Database | |
| cas-canonical-smile | O=N(=O)C=1C=CC=C(F)C1Cl | Legacy Database | |
| cas-inchi | InChI=1S/C6H3ClFNO2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H | Legacy Database | |
| cas-inchi-key | InChIKey=NJZSQTMICFLABM-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-Chloro-1-fluoro-3-nitrobenzene | Legacy Database | |
| Molar | Molar Refractivity | 38.06440000000001 | RDKit |
