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Molecule
N-(2-Chloro-4-Fluorophenyl)Acetamide
CAS: 399-35-9 · C8H7ClFNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 399-35-9
- Molecular Formula
- C8H7ClFNO
- Molecular Mass
- 187.60 g/mol
Identifiers
CAS Registry Number
399-35-9
SMILES
CC(O)=Nc1ccc(F)cc1Cl
InChI Key
ZULZFLOGABTQFR-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClFNO/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4H,1H3,(H,11,12)
Names and Synonyms
- N-(2-Chloro-4-Fluorophenyl)Acetamide Synonym
- Acetamide, N-(2-chloro-4-fluorophenyl)- Synonym
- Acetanilide, 2′-chloro-4′-fluoro- Synonym
- N-(2-Chloro-4-fluorophenyl)acetamide Synonym
- 2-Chloro-4-fluoroacetanilide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.60 g/mol | CAS Common Chemistry |
| 187.601 g/mol | RDKit | |
| 187.598 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(F)C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClFNO/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=ZULZFLOGABTQFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115.5 °C | CAS Common Chemistry |
| Name | N-(2-Chloro-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 | 3.0870000000000015 | RDKit |
| 3.087 | RDKit | |
| Molar Refractivity | 46.80780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 187.020019744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 187.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClFNO.
