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Molecule
N-(4-Bromo-2-Fluorophenyl)Acetamide
CAS: 326-66-9 · C8H7BrFNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 326-66-9
- Molecular Formula
- C8H7BrFNO
- Molecular Mass
- 232.05 g/mol
Identifiers
CAS Registry Number
326-66-9
SMILES
CC(O)=Nc1ccc(Br)cc1F
InChI Key
BCYGKMDWQBWUSC-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrFNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
Names and Synonyms
- N-(4-Bromo-2-Fluorophenyl)Acetamide Common Name
- 4-Acetamido-3-fluoro-1-bromobenzene Synonym
- 2′-Fluoro-4′-bromoacetanilide Synonym
- (4-Bromo-2-fluorophenyl)acetamide Synonym
- Acetamide, N-(4-bromo-2-fluorophenyl)- Synonym
- Acetanilide, 4′-bromo-2′-fluoro- Synonym
- N-(4-Bromo-2-fluorophenyl)acetamide Synonym
- 4′-Bromo-2′-fluoroacetanilide Synonym
- N-Acetyl-4-bromo-2-fluoroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.05 g/mol | CAS Common Chemistry |
| 232.05199999999996 g/mol | RDKit | |
| 232.052 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 |
| 3.1961 | RDKit | |
| Molar Refractivity | 49.49780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 230.969504164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 232.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrFNO.
