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N-(4-Bromo-2-Fluorophenyl)Acetamide
CAS: 326-66-9 | C8H7BrFNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
326-66-9
Molecular Formula:
C8H7BrFNO
Molecular Mass:
232.05 g/mol
Names and Synonyms:
N-(4-Bromo-2-Fluorophenyl)Acetamide
4-Acetamido-3-fluoro-1-bromobenzene
2′-Fluoro-4′-bromoacetanilide
(4-Bromo-2-fluorophenyl)acetamide
Acetamide, N-(4-bromo-2-fluorophenyl)-
Acetanilide, 4′-bromo-2′-fluoro-
N-(4-Bromo-2-fluorophenyl)acetamide
4′-Bromo-2′-fluoroacetanilide
N-Acetyl-4-bromo-2-fluoroaniline
Identifiers:
SMILES:
CC(O)=Nc1ccc(Br)cc1F
InChI:
InChI=1S/C8H7BrFNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
Key Properties
Melting Point
158-160 °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 |
| 232.05199999999996 g/mol | RDKit | |
| 230.969504164 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(Br)C=C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrFNO/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=BCYGKMDWQBWUSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | N-(4-Bromo-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 | 3.1961000000000013 | RDKit |
| Molar Refractivity | 49.49780000000001 | RDKit |
