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Molecule
N-(2,4-Difluorophenyl)Acetamide
CAS: 399-36-0 · C8H7F2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 399-36-0
- Molecular Formula
- C8H7F2NO
- Molecular Mass
- 171.15 g/mol
Identifiers
CAS Registry Number
399-36-0
SMILES
CC(O)=Nc1ccc(F)cc1F
InChI Key
WOHLPEUHFSHZAN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
Names and Synonyms
- N-(2,4-Difluorophenyl)Acetamide Synonym
- Acetamide, N-(2,4-difluorophenyl)- Synonym
- Acetanilide, 2′,4′-difluoro- Synonym
- N-(2,4-Difluorophenyl)acetamide Synonym
- 2′,4′-Difluoroacetanilide Synonym
- N-Acetyl-2,4-difluoroaniline Synonym
- 2,4-Difluoroacetanilide Synonym
- NSC 51780 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.15 g/mol | CAS Common Chemistry |
| 171.146 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(F)C=C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F2NO/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=WOHLPEUHFSHZAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-123 °C | CAS Common Chemistry |
| Name | N-(2,4-Difluorophenyl)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 | 2.5727 | RDKit |
| Molar Refractivity | 41.755800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 171.049570284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 171.15 g/mol. Edit any field — others recompute live.
