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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 Mass:
138.15 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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.15 g/mol | CAS Common Chemistry |
| 138.14499999999998 g/mol | RDKit | |
| 138.059326444 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OSTGTIZRQZOYAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluorobenzamidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| LogP | 1.1097700000000004 | RDKit |
| Molar Refractivity | 37.416100000000014 | RDKit |
