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4-Fluorobenzamidine
CAS: 2339-59-5 | C7H7FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2339-59-5
Molecular Formula:
C7H7FN2
Molecular Weight:
138.14499999999998 g/mol
Names and Synonyms:
4-Fluorobenzamidine
Benzenecarboximidamide, 4-fluoro-
Benzamidine, p-fluoro-
4-Fluorobenzenecarboximidamide
p-Fluorobenzamidine
4-Fluorobenzamidine
Identifiers:
SMILES:
N=C(N)c1ccc(F)cc1
InChI:
InChI=1S/C7H7FN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.14499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.059326444 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1097700000000004 | RDKit |
| molecular_mass | 138.15 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC=C(C=C1)C(=N)N None | Legacy Database |
| cas-inchi | InChI=1S/C7H7FN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=OSTGTIZRQZOYAH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Fluorobenzamidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.416100000000014 | RDKit |
