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4-Fluorobenzamidoxime
CAS: 22179-78-8 | C7H7FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22179-78-8
Molecular Formula:
C7H7FN2O
Molecular Mass:
154.14 g/mol
Names and Synonyms:
4-Fluorobenzamidoxime
Benzenecarboximidamide, 4-fluoro-N-hydroxy-
Benzamidoxime, p-fluoro-
4-Fluoro-N-hydroxybenzenecarboximidamide
4-Fluorobenzamidoxime
4-Fluorobenzamide oxime
4-Fluoro-N′-hydroxybenzenecarboximidamide
4-Fluoro-N-hydroxybenzamidine
4-Fluoro-N′-hydroxybenzamidine
N′-Hydroxy-4-fluorobenzenecarboximidamide
N-Hydroxy-4-fluorobenzamidine
Identifiers:
SMILES:
NC(=NO)c1ccc(F)cc1
InChI:
InChI=1S/C7H7FN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)
Key Properties
Melting Point
93-95 °C @ Solvent: Toluene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.14 g/mol | CAS Common Chemistry |
| 154.14399999999998 g/mol | RDKit | |
| 154.054241064 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 | RDKit |
