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3-Chloro-5-Fluorobenzenamine
CAS: 4863-91-6 | C6H5ClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4863-91-6
Molecular Formula:
C6H5ClFN
Molecular Mass:
145.56 g/mol
Names and Synonyms:
3-Chloro-5-Fluorobenzenamine
Benzenamine, 3-chloro-5-fluoro-
Aniline, 3-chloro-5-fluoro-
3-Chloro-5-fluorobenzenamine
3-Chloro-5-fluoroaniline
Identifiers:
SMILES:
Nc1cc(F)cc(Cl)c1
InChI:
InChI=1S/C6H5ClFN/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
Key Properties
Boiling Point
98 °C @ Press: 19 Torr
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 | 98 °C @ Press: 19 Torr | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(Cl)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClFN/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LPIFAHAICWJMRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-5-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 | 35.82240000000001 | RDKit |
