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Molecule
4-Fluorobenzamidoxime
CAS: 22179-78-8 · C7H7FN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22179-78-8
- Molecular Formula
- C7H7FN2O
- Molecular Mass
- 154.14 g/mol
Identifiers
CAS Registry Number
22179-78-8
SMILES
NC(=NO)c1ccc(F)cc1
InChI Key
OSUPWUQRPLIJKX-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)
Names and Synonyms
- 4-Fluorobenzamidoxime Systematic Name
- Benzenecarboximidamide, 4-fluoro-N-hydroxy- Synonym
- Benzamidoxime, p-fluoro- Synonym
- 4-Fluoro-N-hydroxybenzenecarboximidamide Synonym
- 4-Fluorobenzamidoxime Synonym
- 4-Fluorobenzamide oxime Synonym
- 4-Fluoro-N′-hydroxybenzenecarboximidamide Synonym
- 4-Fluoro-N-hydroxybenzamidine Synonym
- 4-Fluoro-N′-hydroxybenzamidine Synonym
- N′-Hydroxy-4-fluorobenzenecarboximidamide Synonym
- N-Hydroxy-4-fluorobenzamidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.14 g/mol | CAS Common Chemistry |
| 154.14399999999998 g/mol | RDKit | |
| 154.144 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C(=N)NO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OSUPWUQRPLIJKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-95 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | 4-Fluorobenzamidoxime | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 0.9202 | RDKit |
| Molar Refractivity | 38.91090000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 154.054241064 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 = 154.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7FN2O.
