Back to Search
N-(2-Bromo-4-Fluorophenyl)Acetamide
CAS: 1009-22-9 | C8H7BrFNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1009-22-9
Molecular Formula:
C8H7BrFNO
Molecular Mass:
232.05 g/mol
Names and Synonyms:
N-(2-Bromo-4-Fluorophenyl)Acetamide
Acetamide, N-(2-bromo-4-fluorophenyl)-
Acetanilide, 2′-bromo-4′-fluoro-
N-(2-Bromo-4-fluorophenyl)acetamide
N-2-Bromo-4-fluorophenylacetamide
2′-Bromo-4′-fluoroacetanilide
2-Bromo-4-fluoroacetanilide
Identifiers:
SMILES:
CC(O)=Nc1ccc(F)cc1Br
InChI:
InChI=1S/C8H7BrFNO/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4H,1H3,(H,11,12)
Key Properties
Melting Point
119-120 °C @ Solvent: Water, Ethanol
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 | 232.05 g/mol | CAS Common Chemistry |
| 232.052 g/mol | RDKit | |
| 230.969504164 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(F)C=C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrFNO/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JAVSBNOXENOHEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | N-(2-Bromo-4-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 | 3.1961000000000013 | RDKit |
| Molar Refractivity | 49.49780000000002 | RDKit |
