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4-Chloro-3-Fluorobenzenamine
CAS: 367-22-6 | C6H5ClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
367-22-6
Molecular Formula:
C6H5ClFN
Molecular Mass:
145.56 g/mol
Names and Synonyms:
4-Chloro-3-Fluorobenzenamine
Benzenamine, 4-chloro-3-fluoro-
Aniline, 4-chloro-3-fluoro-
4-Chloro-3-fluorobenzenamine
4-Chloro-3-fluoroaniline
3-Fluoro-4-chloroaniline
4-Chloro-3-fluorophenylamine
4-Chloro-3-fluorobenzeneamine
3-Fluoro-4-chlorobenzenamine
Identifiers:
SMILES:
Nc1ccc(Cl)c(F)c1
InChI:
InChI=1S/C6H5ClFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
Key Properties
Boiling Point
226 °C
CAS Common Chemistry
Melting Point
61-62 °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 | 145.56 g/mol | CAS Common Chemistry |
| 145.56400000000002 g/mol | RDKit | |
| 145.00945506 g/mol | RDKit | |
| Boiling Point | 226 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC(N)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ACMJJQYSPUPMPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-fluorobenzenamine | 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 | RDKit |
