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Molecule
4-Chloro-2-Fluoroaniline
CAS: 57946-56-2 · C6H5ClFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57946-56-2
- Molecular Formula
- C6H5ClFN
- Molecular Mass
- 145.56 g/mol
Identifiers
CAS Registry Number
57946-56-2
SMILES
Nc1ccc(Cl)cc1F
InChI Key
CSFDTBRRIBJILD-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClFN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
Names and Synonyms
- 4-Chloro-2-Fluoroaniline Systematic Name
- Benzenamine, 4-chloro-2-fluoro- Synonym
- 4-Chloro-2-fluorobenzenamine Synonym
- 4-Chloro-2-fluoroaniline Synonym
- 2-Fluoro-4-chloroaniline Synonym
- 4-Chloro-2-fluorophenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.56 g/mol | CAS Common Chemistry |
| 145.564 g/mol | RDKit | |
| 145.561 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC(Cl)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClFN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CSFDTBRRIBJILD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2-fluoroaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.0613 | RDKit |
| Molar Refractivity | 35.822400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.00945506 g/mol | RDKit |
| Boiling Point | 83-85 °C @ 12 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
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MW = 145.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClFN.
