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4-Chloro-2-Fluoroaniline
CAS: 57946-56-2 | C6H5ClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57946-56-2
Molecular Formula:
C6H5ClFN
Molecular Weight:
145.564 g/mol
Names and Synonyms:
4-Chloro-2-Fluoroaniline
4-Chloro-2-fluorophenylamine
2-Fluoro-4-chloroaniline
4-Chloro-2-fluoroaniline
4-Chloro-2-fluorobenzenamine
Benzenamine, 4-chloro-2-fluoro-
Identifiers:
SMILES:
Nc1ccc(Cl)cc1F
InChI:
InChI=1S/C6H5ClFN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.564 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.00945506 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.56 g/mol | Legacy Database |
| cas-boiling-point | 83-85 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC(Cl)=CC=C1N None | Legacy Database |
| cas-inchi | InChI=1S/C6H5ClFN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CSFDTBRRIBJILD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Chloro-2-fluoroaniline None | Legacy Database |
| LogP | 2.0613 | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.822400000000016 | RDKit |
