Back to Search
N-(4-Chloro-2-Fluorophenyl)Acetamide
CAS: 59280-70-5 | C8H7ClFNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59280-70-5
Molecular Formula:
C8H7ClFNO
Molecular Mass:
187.60 g/mol
Names and Synonyms:
N-(4-Chloro-2-Fluorophenyl)Acetamide
Acetamide, N-(4-chloro-2-fluorophenyl)-
N-(4-Chloro-2-fluorophenyl)acetamide
4′-Chloro-2′-fluoroacetanilide
4-Chloro-2-fluoroacetanilide
Identifiers:
SMILES:
CC(O)=Nc1ccc(Cl)cc1F
InChI:
InChI=1S/C8H7ClFNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
Key Properties
Melting Point
47-50 °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 | 187.60 g/mol | CAS Common Chemistry |
| 187.60099999999997 g/mol | RDKit | |
| 187.020019744 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C=C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClFNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GVRKNSAEOVXHOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-50 °C | CAS Common Chemistry |
| Name | N-(4-Chloro-2-fluorophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.0870000000000015 | RDKit |
| Molar Refractivity | 46.807800000000015 | RDKit |
