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Molecule
2-Chloro-6-Fluorobenzamide
CAS: 66073-54-9 · C7H5ClFNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66073-54-9
- Molecular Formula
- C7H5ClFNO
- Molecular Mass
- 173.57 g/mol
Identifiers
CAS Registry Number
66073-54-9
SMILES
N=C(O)c1c(F)cccc1Cl
InChI Key
KLOZZZNFJYMTNE-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClFNO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
Names and Synonyms
- 2-Chloro-6-Fluorobenzamide Synonym
- Benzamide, 2-chloro-6-fluoro- Synonym
- 2-Chloro-6-fluorobenzamide Synonym
- NSC 148353 Synonym
- 2-Fluoro-6-chlorobenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.57 g/mol | CAS Common Chemistry |
| 173.57399999999998 g/mol | RDKit | |
| 173.574 g/mol | RDKit | |
| 173.571 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1C(F)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClFNO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KLOZZZNFJYMTNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-143 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 2-Chloro-6-fluorobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.36247 | RDKit |
| 2.3625 | RDKit | |
| Molar Refractivity | 40.86750000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.00436968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 173.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClFNO.
