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2-Chloro-4-Fluoro-1-Nitrobenzene
CAS: 2106-50-5 | C6H3ClFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2106-50-5
Molecular Formula:
C6H3ClFNO2
Molecular Mass:
175.55 g/mol
Names and Synonyms:
2-Chloro-4-Fluoro-1-Nitrobenzene
Benzene, 2-chloro-4-fluoro-1-nitro-
2-Chloro-4-fluoro-1-nitrobenzene
2-Chloro-4-fluoronitrobenzene
3-Chloro-4-nitrofluorobenzene
1-Fluoro-3-chloro-4-nitrobenzene
2-Fluoro-4-chloronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(F)cc1Cl
InChI:
InChI=1S/C6H3ClFNO2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H
Key Properties
Boiling Point
238.5 °C
CAS Common Chemistry
Melting Point
37.25 °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 | 175.55 g/mol | CAS Common Chemistry |
| 175.546 g/mol | RDKit | |
| 174.983634236 g/mol | RDKit | |
| Boiling Point | 238.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(F)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClFNO2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KQOOFMWRLDRDAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.25 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-fluoro-1-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 | 2.3873000000000006 | RDKit |
| Molar Refractivity | 38.06440000000001 | RDKit |
