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Molecule
2-Chloro-N-(2,4-Difluorophenyl)Acetamide
CAS: 96980-65-3 · C8H6ClF2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96980-65-3
- Molecular Formula
- C8H6ClF2NO
- Molecular Mass
- 205.59 g/mol
Identifiers
CAS Registry Number
96980-65-3
SMILES
OC(CCl)=Nc1ccc(F)cc1F
InChI Key
TUPPVAAGWXKMRC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClF2NO/c9-4-8(13)12-7-2-1-5(10)3-6(7)11/h1-3H,4H2,(H,12,13)
Names and Synonyms
- 2-Chloro-N-(2,4-Difluorophenyl)Acetamide Synonym
- Acetamide, 2-chloro-N-(2,4-difluorophenyl)- Synonym
- 2-Chloro-N-(2,4-difluorophenyl)acetamide Synonym
- N-Chloroacetyl-2,4-difluoroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.59 g/mol | CAS Common Chemistry |
| 205.59099999999998 g/mol | RDKit | |
| 205.591 g/mol | RDKit | |
| 205.588 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(F)C=C1F)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClF2NO/c9-4-8(13)12-7-2-1-5(10)3-6(7)11/h1-3H,4H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=TUPPVAAGWXKMRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-N-(2,4-difluorophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.7916000000000007 | RDKit |
| 2.7916 | RDKit | |
| Molar Refractivity | 46.80180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 205.010597932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
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 = 205.59 g/mol. Edit any field — others recompute live.
